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PY9 : Summary

Code

PY9

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
OpenEye OEToolkits 1.5.0 (2,4-dihydroxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone

Formula

C18 H19 N O3

Formal charge

0

Molecular weight

297.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccc(O)cc1O)N3CCCC3c2c(cccc2)C
SMILES CACTVS 3.341 Cc1ccccc1[CH]2CCCN2C(=O)c3ccc(O)cc3O
SMILES OpenEye OEToolkits 1.5.0 Cc1ccccc1C2CCCN2C(=O)c3ccc(cc3O)O
Canonical SMILES CACTVS 3.341 Cc1ccccc1[C@H]2CCCN2C(=O)c3ccc(O)cc3O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccccc1[C@H]2CCCN2C(=O)c3ccc(cc3O)O

IUPAC InChI

InChI=1S/C18H19NO3/c1-12-5-2-3-6-14(12)16-7-4-10-19(16)18(22)15-9-8-13(20)11-17(15)21/h2-3,5-6,8-9,11,16,20-21H,4,7,10H2,1H3/t16-/m1/s1

IUPAC InChI key

TWODFUZHWYZBHZ-MRXNPFEDSA-N
PY9

wwPDB Information

Atom count

41 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned