Chemical Components in the PDB

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4CD : Summary

Code

4CD

One-letter code

X

Molecule name

4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 11.02 (5-chloro-2,4-dihydroxyphenyl)[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
OpenEye OEToolkits 1.6.1 (5-chloro-2,4-dihydroxy-phenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone

Formula

C18 H18 Cl N O3

Formal charge

0

Molecular weight

331.793 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(c1cc(Cl)c(O)cc1O)N3C(c2c(cccc2)C)CCC3
SMILES CACTVS 3.352 Cc1ccccc1[CH]2CCCN2C(=O)c3cc(Cl)c(O)cc3O
SMILES OpenEye OEToolkits 1.7.0 Cc1ccccc1C2CCCN2C(=O)c3cc(c(cc3O)O)Cl
Canonical SMILES CACTVS 3.352 Cc1ccccc1[C@H]2CCCN2C(=O)c3cc(Cl)c(O)cc3O
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccccc1[C@H]2CCCN2C(=O)c3cc(c(cc3O)O)Cl

IUPAC InChI

InChI=1S/C18H18ClNO3/c1-11-5-2-3-6-12(11)15-7-4-8-20(15)18(23)13-9-14(19)17(22)10-16(13)21/h2-3,5-6,9-10,15,21-22H,4,7-8H2,1H3/t15-/m1/s1

IUPAC InChI key

SOMWPEIBCBZHBS-OAHLLOKOSA-N
4CD

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned