BioLiP

PDB

BioLiP

PDB CCD ID:

G30

Number of entries in BioLiP:

Chemical formula:

C11 H9 F2 N O3

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

InChIKey:

QTWGHTBKFVANGX-RQJHMYQMSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL1213403

DrugBank:

DB07808

ZINC:

ZINC000004105014

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).