BioLiP

PDB

BioLiP

PDB CCD ID:

A1BOK

Number of entries in BioLiP:

Chemical formula:

C14 H14 Cl F3 N2 O2

InChI:

InChI=1S/C14H14ClF3N2O2/c15-11-2-1-10(14(16,17)18)5-9(11)6-12(21)20-4-3-8(7-20)13(19)22/h1-2,5,8H,3-4,6-7H2,(H2,19,22)/t8-/m0/s1

InChIKey:

HVQIWPCPNWMLEJ-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[C@H]1CCN(C1)C(=O)Cc2cc(ccc2Cl)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	c1cc(c(cc1C(F)(F)F)CC(=O)N2CCC(C2)C(=O)N)Cl
ACDLabs 14.52	O=C(N)C1CCN(C1)C(=O)Cc1cc(ccc1Cl)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	c1cc(c(cc1C(F)(F)F)CC(=O)N2CC[C@@H](C2)C(=O)N)Cl
CACTVS 3.385	NC(=O)[CH]1CCN(C1)C(=O)Cc2cc(ccc2Cl)C(F)(F)F

Name:

(3S)-1-{[2-chloro-5-(trifluoromethyl)phenyl]acetyl}pyrrolidine-3-carboxamide

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).