Chemical Components in the PDB

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099 : Summary

Code

099

One-letter code

X

Molecule name

(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
OpenEye OEToolkits 1.5.0 (2R)-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(3-hydroxyphenyl)methyl]butanediamide

Formula

C20 H22 N2 O5

Formal charge

0

Molecular weight

370.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NO)CC(C(=O)NC2c1ccccc1CC2O)Cc3cccc(O)c3
SMILES CACTVS 3.341 ONC(=O)C[CH](Cc1cccc(O)c1)C(=O)N[CH]2[CH](O)Cc3ccccc23
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)CC(C2NC(=O)C(Cc3cccc(c3)O)CC(=O)NO)O
Canonical SMILES CACTVS 3.341 ONC(=O)C[C@@H](Cc1cccc(O)c1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3cccc(c3)O)CC(=O)NO)O

IUPAC InChI

InChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1

IUPAC InChI key

VXDKQRWTOJFQKH-BJZITVGISA-N
099

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned