BioLiP

PDB

BioLiP

PDB CCD ID:

S7F

Number of entries in BioLiP:

Chemical formula:

C12 H18 N4 O3 S

InChI:

InChI=1S/C12H18N4O3S/c1-8-5-10(6-15-11(8)13)20(18,19)16-4-2-3-9(7-16)12(14)17/h5-6,9H,2-4,7H2,1H3,(H2,13,15)(H2,14,17)/t9-/m0/s1

InChIKey:

YMLLLXRQGHPOSV-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(cnc1N)[S](=O)(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 2.0.7	Cc1cc(cnc1N)S(=O)(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	Cc1cc(cnc1N)[S](=O)(=O)N2CCC[CH](C2)C(N)=O
OpenEye OEToolkits 2.0.7	Cc1cc(cnc1N)S(=O)(=O)N2CCC[C@@H](C2)C(=O)N
ACDLabs 12.01	O=S(=O)(c1cc(C)c(N)nc1)N1CCCC(C1)C(N)=O

Name:

(3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)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).