Chemical Components in the PDB

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13Q : Summary

Code

13Q

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C23 H23 Cl2 N O3

Formal charge

0

Molecular weight

432.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC4C(=O)N(CC1CC1)C(c2ccc(Cl)cc2)C(c3cccc(Cl)c3)C4
SMILES CACTVS 3.370 OC(=O)C[CH]1C[CH]([CH](N(CC2CC2)C1=O)c3ccc(Cl)cc3)c4cccc(Cl)c4
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)C2CC(C(=O)N(C2c3ccc(cc3)Cl)CC4CC4)CC(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)C[C@H]1C[C@@H]([C@H](N(CC2CC2)C1=O)c3ccc(Cl)cc3)c4cccc(Cl)c4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)[C@H]2C[C@@H](C(=O)N([C@@H]2c3ccc(cc3)Cl)CC4CC4)CC(=O)O

IUPAC InChI

InChI=1S/C23H23Cl2NO3/c24-18-8-6-15(7-9-18)22-20(16-2-1-3-19(25)10-16)11-17(12-21(27)28)23(29)26(22)13-14-4-5-14/h1-3,6-10,14,17,20,22H,4-5,11-13H2,(H,27,28)/t17-,20-,22-/m1/s1

IUPAC InChI key

OMAPWASVHLHIRY-NQSCKRDGSA-N
13Q

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-03

Last modified at

2012-11-02

Status

Released

Obsoleted

Not Assigned