Chemical Components in the PDB

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G30 : Summary

Code

G30

One-letter code

X

Molecule name

(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid
OpenEye OEToolkits 1.5.0 (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

Formula

C11 H9 F2 N O3

Formal charge

0

Molecular weight

241.191 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1cc(F)ccc1F)C2C(C(=O)O)C2
SMILES CACTVS 3.341 OC(=O)[CH]1C[CH]1C(=O)Nc2cc(F)ccc2F
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1F)NC(=O)C2CC2C(=O)O)F
Canonical SMILES CACTVS 3.341 OC(=O)[C@H]1C[C@H]1C(=O)Nc2cc(F)ccc2F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1F)NC(=O)[C@@H]2C[C@@H]2C(=O)O)F

IUPAC InChI

InChI=1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1

IUPAC InChI key

QTWGHTBKFVANGX-RQJHMYQMSA-N
G30

wwPDB Information

Atom count

26 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned