BioLiP

PDB

BioLiP

PDB CCD ID:

A1B4B

Number of entries in BioLiP:

Chemical formula:

C14 H15 Br F2 N2 O2

InChI:

InChI=1S/C14H15BrF2N2O2/c15-10-6-12(17)11(16)4-9(10)5-13(20)19-3-1-2-8(7-19)14(18)21/h4,6,8H,1-3,5,7H2,(H2,18,21)/t8-/m0/s1

InChIKey:

YKAJVIMAQQDNPC-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c(c(cc(c1F)F)Br)CC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2cc(F)c(F)cc2Br
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc(F)c(F)cc2Br
OpenEye OEToolkits 3.1.0.0	c1c(c(cc(c1F)F)Br)CC(=O)N2CCCC(C2)C(=O)N
ACDLabs 14.52	O=C(Cc1cc(F)c(F)cc1Br)N1CCCC(C1)C(N)=O

Name:

(3S)-1-[(2-bromo-4,5-difluorophenyl)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).