Chemical Components in the PDB

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AO2 : Summary

Code

AO2

One-letter code

X

Molecule name

N'-(2S,3R)-3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTANO-N-(4-METHYLPHENYL)HYDRAZIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(4-methylphenyl)butanehydrazide
OpenEye OEToolkits 1.5.0 (2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(4-methylphenyl)butanehydrazide

Formula

C17 H27 N3 O2

Formal charge

0

Molecular weight

305.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NNc1ccc(cc1)C)C(O)C(N)CC2CCCCC2
SMILES CACTVS 3.341 Cc1ccc(NNC(=O)[CH](O)[CH](N)CC2CCCCC2)cc1
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)NNC(=O)C(C(CC2CCCCC2)N)O
Canonical SMILES CACTVS 3.341 Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)CC2CCCCC2)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)NNC(=O)[C@H]([C@@H](CC2CCCCC2)N)O

IUPAC InChI

InChI=1S/C17H27N3O2/c1-12-7-9-14(10-8-12)19-20-17(22)16(21)15(18)11-13-5-3-2-4-6-13/h7-10,13,15-16,19,21H,2-6,11,18H2,1H3,(H,20,22)/t15-,16+/m1/s1

IUPAC InChI key

IQMLIGOOOFEBAH-CVEARBPZSA-N
AO2

wwPDB Information

Atom count

49 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-11-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned