BioLiP

PDB

BioLiP

PDB CCD ID:

A1BSA

Number of entries in BioLiP:

Chemical formula:

C14 H14 Br F3 N2 O2

InChI:

InChI=1S/C14H14BrF3N2O2/c15-11-9(4-1-5-10(11)16)14(17,18)13(22)20-6-2-3-8(7-20)12(19)21/h1,4-5,8H,2-3,6-7H2,(H2,19,21)/t8-/m0/s1

InChIKey:

IYNYXVSXGLZHPJ-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(c(c(c1)F)Br)C(C(=O)N2CCC[C@@H](C2)C(=O)N)(F)F
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)C(F)(F)c2cccc(F)c2Br
ACDLabs 14.52	O=C(N1CCCC(C1)C(N)=O)C(F)(F)c1cccc(F)c1Br
OpenEye OEToolkits 3.1.0.0	c1cc(c(c(c1)F)Br)C(C(=O)N2CCCC(C2)C(=O)N)(F)F
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)C(F)(F)c2cccc(F)c2Br

Name:

(3S)-1-[(2-bromo-3-fluorophenyl)di(fluoro)acetyl]piperidine-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).