BioLiP

PDB

BioLiP

PDB CCD ID:

O6A

Number of entries in BioLiP:

Chemical formula:

C19 H24 N4 O4 S

InChI:

InChI=1S/C19H24N4O4S/c20-12-13-1-5-16(6-2-13)28(25,26)23-9-7-15(8-10-23)21-19(24)17-11-18(27-22-17)14-3-4-14/h1-2,5-6,11,14-15H,3-4,7-10,12,20H2,(H,21,24)

InChIKey:

VYWACYQGNDEUMV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)NC(=O)c3cc(on3)C4CC4
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN)S(=O)(=O)N2CCC(CC2)NC(=O)c3cc(on3)C4CC4
ACDLabs 12.01	C2(CCN(S(c1ccc(CN)cc1)(=O)=O)CC2)NC(=O)c3cc(on3)C4CC4

Name:

N-(1-{[4-(aminomethyl)phenyl]sulfonyl}piperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide

ChEMBL:

CHEMBL4576240

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).