3D structure for METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE (DB07328)

11840913
  -OEChem-10051721003D

58 60  0     1  0  0  0  0  0999 V2000
    5.0783   -1.3409   -0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066    0.0037   -1.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4190    1.6120   -0.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9985    0.1644    1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    0.6432   -0.0430 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   -0.2158   -1.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -1.6070   -0.4589 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2821   -1.0635    0.6675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -1.3099    0.1465 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.4340   -0.1734 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4334    0.2353   -0.2518 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4329   -0.3479   -0.4892 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0309    0.1476    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -0.7331    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2097    1.5540   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604    2.0250    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -0.1778   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3943    2.4114    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677   -1.3898   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963   -0.7427    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332   -0.8807   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879   -0.8301    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651   -1.3881    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846    0.1884   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3755   -0.9147    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8951    0.6619   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7904    0.1103    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1563    0.6049    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7479    2.1458   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    1.5091   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196   -0.2354   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221    0.6245   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    1.0857    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267   -0.3414    1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -0.5545    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097   -1.7900    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602    1.4882    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805    2.0191   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716    2.6379   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    2.1088    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    0.3270   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775    3.4824    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6305    2.1421    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357   -1.0782   -2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -2.3570   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7217   -0.3392    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081   -1.6653    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   -2.3182    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8770   -0.2806    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4946   -1.2821   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -2.0573    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -2.1866    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    0.6654   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -1.3588    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1800    1.4613   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8068    2.9311   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9682    2.5836    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4718    1.3635   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 21  2  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  2  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 41  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 48  1  0  0  0  0
  8 20  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 51  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07328

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CNC(=O)NC2=CC=C(C=C2)C(=O)OC)CC[C@]([H])(N1)C(=O)N1CCC[C@@]1([H])CN

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1

> <INCHI_KEY>
USDCNOQKDUFKRD-IKGGRYGDSA-N

> <FORMULA>
C20H29N5O4

> <MOLECULAR_WEIGHT>
403.4754

> <EXACT_MASS>
403.221954441

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9823052455525505

> <JCHEM_AVERAGE_POLARIZABILITY>
43.46860365908061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-[({[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.20465464266666575

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.786930666750429

> <JCHEM_PKA_STRONGEST_BASIC>
9.447675303180004

> <JCHEM_POLAR_SURFACE_AREA>
125.79

> <JCHEM_REFRACTIVITY>
109.0618

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE (DB07328)

Structure for METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE (DB07328)