3D structure for (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID (DB06835)

23653507
  -OEChem-10051720513D

63 64  0     1  0  0  0  0  0999 V2000
    1.7921   -2.2237    1.4357 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -1.2866   -1.2583 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1364   -1.3523   -2.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -1.5310   -0.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766   -3.4006    0.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -1.9853    2.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    2.9459   -1.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    3.7417   -0.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -2.1054    0.7330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654    0.2516    3.5476 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -2.4349   -0.6962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2730   -3.9446   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    0.3597   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    1.4563   -1.3529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4637   -4.4041    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -4.3782   -2.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.7970    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592    1.3621   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    2.8294   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -0.6402    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    1.4910    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978    1.1496   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    1.4038    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406    0.5385    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    1.0625   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956    1.1895    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    1.5385    2.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    0.3680   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    1.7720    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.4576   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449    2.8616    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0436    2.7044   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -2.2136   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -4.4900   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257    0.4790   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    0.4582    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -1.6557    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    1.3550   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -4.0044   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -4.1171    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -5.4968    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961   -3.9713   -2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662   -4.0488   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -5.4698   -2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -0.8979   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    0.0796    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -0.7480   -3.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971   -1.5553    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609   -0.5477    2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    1.6566    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583    1.0473   -2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2353    0.8945   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3608    1.1178    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907    3.8311   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531    1.9996    3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206    2.2186    3.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685   -0.5984   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457    1.9045    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304    1.3356   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    3.8327    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976   -0.3853    3.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776   -0.1809    3.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537    3.5530   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 47  1  0  0  0  0
  7 19  1  0  0  0  0
  7 54  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
 10 27  1  0  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  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 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06835

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C[P@@](O)(=O)[C@@]([H])(NS(=O)(=O)CCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC=CC(CN)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1

> <INCHI_KEY>
CTQDLSDUHUFBQW-LEWJYISDSA-N

> <FORMULA>
C22H31N2O6PS

> <MOLECULAR_WEIGHT>
482.53

> <EXACT_MASS>
482.164043936

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0054340041686511

> <JCHEM_AVERAGE_POLARIZABILITY>
48.87737237350567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[3-(aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-(2-phenylethanesulfonamido)propyl]phosphoryl}propanoic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
0.7617130286125123

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.914430232737347

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5163069053984102

> <JCHEM_PKA_STRONGEST_BASIC>
9.232252110080692

> <JCHEM_POLAR_SURFACE_AREA>
146.79

> <JCHEM_REFRACTIVITY>
123.81019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-01 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 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID (DB06835)

Structure for (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID (DB06835)