BioLiP

PDB

BioLiP

PDB CCD ID:

A1BQO

Number of entries in BioLiP:

Chemical formula:

C15 H19 Br N2 O4 S

InChI:

InChI=1S/C15H19BrN2O4S/c1-23(21,22)13-5-4-12(16)7-11(13)8-14(19)18-6-2-3-10(9-18)15(17)20/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,17,20)/t10-/m0/s1

InChIKey:

YUPOYLBRRMVTGP-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CS(=O)(=O)c1ccc(cc1CC(=O)N2CCCC(C2)C(=O)N)Br
OpenEye OEToolkits 3.1.0.0	CS(=O)(=O)c1ccc(cc1CC(=O)N2CCC[C@@H](C2)C(=O)N)Br
CACTVS 3.385	C[S](=O)(=O)c1ccc(Br)cc1CC(=O)N2CCC[CH](C2)C(N)=O
CACTVS 3.385	C[S](=O)(=O)c1ccc(Br)cc1CC(=O)N2CCC[C@@H](C2)C(N)=O
ACDLabs 14.52	O=C(Cc1cc(Br)ccc1S(C)(=O)=O)N1CCCC(C1)C(N)=O

Name:

(3S)-1-{[5-bromo-2-(methanesulfonyl)phenyl]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).