Chemical Components in the PDB

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17A : Summary

Code

17A

One-letter code

X

Molecule name

(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-{(1R)-1-[(BIPHENYL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORYL]PROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-{(1R)-1-[(biphenyl-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-[(4-phenylphenyl)sulfonylamino]propyl]phosphoryl]propanoic acid

Formula

C26 H31 N2 O6 P S

Formal charge

0

Molecular weight

530.573 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c2ccc(c1ccccc1)cc2)NC(C(C)C)P(=O)(O)CC(c3cccc(c3)CN)C(=O)O
SMILES CACTVS 3.341 CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)[P](O)(=O)C[CH](C(O)=O)c3cccc(CN)c3
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(NS(=O)(=O)c1ccc(cc1)c2ccccc2)P(=O)(CC(c3cccc(c3)CN)C(=O)O)O
Canonical SMILES CACTVS 3.341 CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)[P@@](O)(=O)C[C@H](C(O)=O)c3cccc(CN)c3
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)c2ccccc2)[P@@](=O)(C[C@@H](c3cccc(c3)CN)C(=O)O)O

IUPAC InChI

InChI=1S/C26H31N2O6PS/c1-18(2)25(35(31,32)17-24(26(29)30)22-10-6-7-19(15-22)16-27)28-36(33,34)23-13-11-21(12-14-23)20-8-4-3-5-9-20/h3-15,18,24-25,28H,16-17,27H2,1-2H3,(H,29,30)(H,31,32)/t24-,25+/m0/s1

IUPAC InChI key

KEOUUUFVAPIYKJ-LOSJGSFVSA-N
17A

wwPDB Information

Atom count

67 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned