3D structure for 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE (DB04771)

5494439
  -OEChem-10051720413D

70 71  0     1  0  0  0  0  0999 V2000
   -0.8541    0.1483    0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    1.4774   -0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    2.2443    1.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795   -1.6834    1.2886 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6683   -3.1931    0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    2.2238    0.6646 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    1.2346   -0.5822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4802    0.1188    1.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -3.7505   -0.6114 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422   -2.0677    0.6963 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7878   -4.4560   -2.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   -6.0691   -1.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    1.7585    1.6412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1949    3.0210    2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292    4.1116    1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    3.6798    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    1.3745    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    2.0464   -0.7835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8528    1.1151    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    2.1001   -2.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    2.7128   -3.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028   -0.6398    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    2.6640   -4.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    4.1537   -2.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682   -1.8992    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    1.4009    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833   -2.8671    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    0.4963    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -4.1201    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710    0.9023    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476   -0.7592   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    0.0528    1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -1.6087   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173   -1.2027    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138   -4.7201   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    1.0380    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    2.9651    2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    3.2308    3.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    5.1111    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    4.1164    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832    4.0735    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    3.9965   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    3.0443   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    2.6614   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821    1.0829   -2.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    2.1135   -3.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    0.5323   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -0.0940    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2306   -0.8990    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -0.0023    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    1.6343   -4.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    3.0563   -5.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    3.2573   -4.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    4.2034   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    4.5936   -3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    4.7798   -2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582   -1.6084   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0586   -2.4059   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028   -3.1605    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943   -2.3656    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283   -4.6518    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -4.7730    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    1.8784    1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508   -1.1277   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5669    0.4027    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689   -2.5826   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -5.1998   -2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -3.5057   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380   -6.7422   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -6.4403   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 19  2  0  0  0  0
  3 26  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 48  1  0  0  0  0
  9 29  1  0  0  0  0
  9 35  2  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 67  1  0  0  0  0
 11 68  1  0  0  0  0
 12 35  1  0  0  0  0
 12 69  1  0  0  0  0
 12 70  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 32  1  0  0  0  0
 30 63  1  0  0  0  0
 31 33  2  0  0  0  0
 31 64  1  0  0  0  0
 32 34  2  0  0  0  0
 32 65  1  0  0  0  0
 33 34  1  0  0  0  0
 33 66  1  0  0  0  0
M  CHG  2   4  -1  10   1
M  END
> <DATABASE_ID>
DB04771

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FIZYZWLGMGGGBJ-OALUTQOASA-N/SDF?record_type=3d

> <SMILES>
CC(C)C[C@H](NC(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C23H35N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H4,24,25,27)/t18-,19-/m0/s1

> <INCHI_KEY>
FIZYZWLGMGGGBJ-OALUTQOASA-N

> <FORMULA>
C23H35N7O5

> <MOLECULAR_WEIGHT>
489.5679

> <EXACT_MASS>
489.269967265

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999478398594016

> <JCHEM_AVERAGE_POLARIZABILITY>
51.320122419832245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-{4-[(diaminomethylidene)amino]butyl}-1-[(2S)-4-methyl-2-[(4-nitrophenyl)formamido]pentanoyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.8339186219999991

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.210421303637286

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.732606090930876

> <JCHEM_PKA_STRONGEST_BASIC>
11.28417697624699

> <JCHEM_POLAR_SURFACE_AREA>
186.05

> <JCHEM_REFRACTIVITY>
130.19269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE (DB04771)

Structure for 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE (DB04771)