BioLiP

PDB

BioLiP

PDB CCD ID:

A1A7M

Number of entries in BioLiP:

Chemical formula:

C18 H16 F2 N2 O3

InChI:

InChI=1S/C18H16F2N2O3/c19-11-4-5-13(15(20)6-11)16(7-17(23)24)22-18(25)14-9-21-8-10-2-1-3-12(10)14/h4-6,8-9,16H,1-3,7H2,(H,22,25)(H,23,24)/t16-/m1/s1

InChIKey:

VHQBHGSPCBWIHX-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C[C@@H](NC(=O)c1cncc2CCCc12)c3ccc(F)cc3F
OpenEye OEToolkits 3.1.0.0	c1cc(c(cc1F)F)C(CC(=O)O)NC(=O)c2cncc3c2CCC3
ACDLabs 14.52	Fc1ccc(c(F)c1)C(CC(=O)O)NC(=O)c1cncc2CCCc12
CACTVS 3.385	OC(=O)C[CH](NC(=O)c1cncc2CCCc12)c3ccc(F)cc3F
OpenEye OEToolkits 3.1.0.0	c1cc(c(cc1F)F)[C@@H](CC(=O)O)NC(=O)c2cncc3c2CCC3

Name:

(3R)-3-(2,4-difluorophenyl)-3-[(6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonyl)amino]propanoic acid

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).