Chemical Components in the PDB

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0Y7 : Summary

Code

0Y7

One-letter code

X

Molecule name

{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid
OpenEye OEToolkits 1.7.6 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-oxidanylbutan-2-yl]-2-oxidanylidene-piperidin-3-yl]ethanoic acid

Formula

C23 H25 Cl2 N O4

Formal charge

0

Molecular weight

450.355 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC3C(=O)N(C(CO)CC)C(c1ccc(Cl)cc1)C(c2cccc(Cl)c2)C3
SMILES CACTVS 3.370 CC[CH](CO)N1[CH]([CH](C[CH](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
SMILES OpenEye OEToolkits 1.7.6 CCC(CO)N1C(C(CC(C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
Canonical SMILES CACTVS 3.370 CC[C@@H](CO)N1[C@@H]([C@H](C[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@@H](CO)N1[C@@H]([C@H](C[C@@H](C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl

IUPAC InChI

InChI=1S/C23H25Cl2NO4/c1-2-19(13-27)26-22(14-6-8-17(24)9-7-14)20(15-4-3-5-18(25)10-15)11-16(23(26)30)12-21(28)29/h3-10,16,19-20,22,27H,2,11-13H2,1H3,(H,28,29)/t16-,19+,20-,22-/m1/s1

IUPAC InChI key

MUYVUHCWOCMQPD-CJXUKZFBSA-N
0Y7

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-02

Last modified at

2012-10-12

Status

Released

Obsoleted

Not Assigned