BioLiP

PDB

BioLiP

PDB CCD ID:

A1CGR

Number of entries in BioLiP:

Chemical formula:

C14 H20 N2 O4 S

InChI:

InChI=1S/C14H20N2O4S/c1-21(18,19)13-4-2-11(3-5-13)8-15-14(17)16-9-12-6-7-20-10-12/h2-5,12H,6-10H2,1H3,(H2,15,16,17)/t12-/m1/s1

InChIKey:

KXBPKQJBIPGTRF-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CS(=O)(=O)c1ccc(cc1)CNC(=O)NCC2CCOC2
CACTVS 3.385	C[S](=O)(=O)c1ccc(CNC(=O)NC[C@H]2CCOC2)cc1
OpenEye OEToolkits 3.1.0.0	CS(=O)(=O)c1ccc(cc1)CNC(=O)NC[C@H]2CCOC2
CACTVS 3.385	C[S](=O)(=O)c1ccc(CNC(=O)NC[CH]2CCOC2)cc1
ACDLabs 14.52	O=C(NCC1CCOC1)NCc1ccc(cc1)S(C)(=O)=O

Name:

N-{[4-(methanesulfonyl)phenyl]methyl}-N'-{[(3R)-oxolan-3-yl]methyl}urea

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).