BioLiP

PDB

BioLiP

PDB CCD ID:

A1B2G

Number of entries in BioLiP:

Chemical formula:

C14 H15 Br F2 N2 O2

InChI:

InChI=1S/C14H15BrF2N2O2/c15-12-8(3-4-10(16)13(12)17)6-11(20)19-5-1-2-9(7-19)14(18)21/h3-4,9H,1-2,5-7H2,(H2,18,21)/t9-/m0/s1

InChIKey:

CAOQILUKBAIRHC-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Cc1ccc(F)c(F)c1Br)N1CCCC(C1)C(N)=O
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccc(F)c(F)c2Br
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccc(F)c(F)c2Br
OpenEye OEToolkits 3.1.0.0	c1cc(c(c(c1CC(=O)N2CCC[C@@H](C2)C(=O)N)Br)F)F
OpenEye OEToolkits 3.1.0.0	c1cc(c(c(c1CC(=O)N2CCCC(C2)C(=O)N)Br)F)F

Name:

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