3D structure for (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID (DB07269)

23653503
  -OEChem-10051720593D

60 61  0     1  0  0  0  0  0999 V2000
    1.2486    0.9760    1.6052 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.3254    1.4391    2.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000    1.3233    1.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909   -3.0296    0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734    0.5470   -0.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -3.8430    0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    0.9755   -1.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    1.2555    0.2859 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    1.7251   -2.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328    1.7061    0.1838 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5518    3.2377    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -0.7789    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.4277    0.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0342    4.0075    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    3.6690   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -1.2755    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -2.8872    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -0.5836   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349    0.9312   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -1.8347    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -0.4449   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976   -1.6959    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261   -1.0011   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388    0.2973   -2.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    0.1779   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034   -0.2146   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210   -1.5396   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1796    0.7501   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6304   -1.9046    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3889    0.3850    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6142   -0.9424    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    1.2655   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    3.5300   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -1.2497    2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372   -0.9480    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.9575   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    1.2025    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657    3.7065    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    3.8688    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    5.0817    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    3.5846    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    3.0727   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    4.7184   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162    1.0806    3.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   -0.1491   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -2.3789    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -2.1287    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -0.8989   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4090   -0.1262   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    0.1766   -3.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -3.9714    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -0.6592   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    1.0226   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169    1.8524   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    2.1354   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605   -2.2968   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0137    1.7873   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057   -2.9380    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1550    1.1343    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5557   -1.2266    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 44  1  0  0  0  0
  4 17  1  0  0  0  0
  4 51  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 17  2  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 37  1  0  0  0  0
  9 24  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07269

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C[P@](O)(=O)[C@@]([H])(NC(=O)OCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC(CN)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t19-,20+/m0/s1

> <INCHI_KEY>
SFUOOKBZBVUDBC-VQTJNVASSA-N

> <FORMULA>
C22H29N2O6P

> <MOLECULAR_WEIGHT>
448.4492

> <EXACT_MASS>
448.176323182

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0029081565682818

> <JCHEM_AVERAGE_POLARIZABILITY>
46.14147011645404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[3-(aminomethyl)phenyl]-3-{[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl}propanoic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
1.4594443832300208

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.0737404160213915

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5329543251455573

> <JCHEM_PKA_STRONGEST_BASIC>
9.276538652288085

> <JCHEM_POLAR_SURFACE_AREA>
138.95

> <JCHEM_REFRACTIVITY>
116.954

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-02 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 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID (DB07269)

Structure for (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID (DB07269)