BioLiP

PDB

BioLiP

PDB CCD ID:

A1BS5

Number of entries in BioLiP:

Chemical formula:

C16 H23 N3 O5 S

InChI:

InChI=1S/C16H23N3O5S/c1-3-25(22,23)12-6-7-14(24-2)13(9-12)18-16(21)19-8-4-5-11(10-19)15(17)20/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2,17,20)(H,18,21)/t11-/m0/s1

InChIKey:

WBSLTZMNEYEYKV-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCS(=O)(=O)c1ccc(c(c1)NC(=O)N2CCCC(C2)C(=O)N)OC
CACTVS 3.385	CC[S](=O)(=O)c1ccc(OC)c(NC(=O)N2CCC[CH](C2)C(N)=O)c1
CACTVS 3.385	CC[S](=O)(=O)c1ccc(OC)c(NC(=O)N2CCC[C@@H](C2)C(N)=O)c1
ACDLabs 14.52	O=C(Nc1cc(ccc1OC)S(=O)(=O)CC)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	CCS(=O)(=O)c1ccc(c(c1)NC(=O)N2CCC[C@@H](C2)C(=O)N)OC

Name:

(3S)-N~1~-[5-(ethanesulfonyl)-2-methoxyphenyl]piperidine-1,3-dicarboxamide

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).