BioLiP

PDB

BioLiP

PDB CCD ID:

V2I

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O5 S

InChI:

InChI=1S/C14H17N3O5S/c1-3-22-13(18)11-8(2)16-14(19)17-12(11)9-4-6-10(7-5-9)23(15,20)21/h4-7,12H,3H2,1-2H3,(H2,15,20,21)(H2,16,17,19)/t12-/m0/s1

InChIKey:

SRHRLXJWAANTMZ-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)C1=C(NC(=O)NC1c2ccc(cc2)S(=O)(=O)N)C
OpenEye OEToolkits 2.0.7	CCOC(=O)C1=C(NC(=O)N[C@H]1c2ccc(cc2)S(=O)(=O)N)C
CACTVS 3.385	CCOC(=O)C1=C(C)NC(=O)N[CH]1c2ccc(cc2)[S](N)(=O)=O
CACTVS 3.385	CCOC(=O)C1=C(C)NC(=O)N[C@H]1c2ccc(cc2)[S](N)(=O)=O

Name:

ethyl (4~{S})-6-methyl-2-oxidanylidene-4-(4-sulfamoylphenyl)-3,4-dihydro-1~{H}-pyrimidine-5-carboxylate

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).