BioLiP

PDB

BioLiP

PDB CCD ID:

RT0

Number of entries in BioLiP:

Chemical formula:

C13 H13 F N4 O2

InChI:

InChI=1S/C13H13FN4O2/c14-9-3-1-8(2-4-9)12-7-18(17-16-12)10-5-11(13(19)20)15-6-10/h1-4,7,10-11,15H,5-6H2,(H,19,20)/t10-,11-/m0/s1

InChIKey:

ZOARAQYNIFGSNI-QWRGUYRKSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C3NCC(n1nnc(c1)c2ccc(F)cc2)C3
CACTVS 3.385	OC(=O)[C@@H]1C[C@@H](CN1)n2cc(nn2)c3ccc(F)cc3
OpenEye OEToolkits 1.9.2	c1cc(ccc1c2cn(nn2)C3CC(NC3)C(=O)O)F
OpenEye OEToolkits 1.9.2	c1cc(ccc1c2cn(nn2)[C@H]3C[C@H](NC3)C(=O)O)F
CACTVS 3.385	OC(=O)[CH]1C[CH](CN1)n2cc(nn2)c3ccc(F)cc3

Name:

(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid

ZINC:

ZINC000067473096

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).