BioLiP

PDB

BioLiP

PDB CCD ID:

K6O

Number of entries in BioLiP:

Chemical formula:

C19 H23 N7 O4 S

InChI:

InChI=1S/C19H23N7O4S/c1-4-30-19(29)24-18(31)23-14-9-12(8-11(2)21-14)22-16(27)15-13(10-20-25(15)3)17(28)26-6-5-7-26/h8-10H,4-7H2,1-3H3,(H3,21,22,23,24,27,29,31)

InChIKey:

UHLROZKZSVFHAY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)NC(=S)Nc1cc(cc(n1)C)NC(=O)c2c(cnn2C)C(=O)N3CCC3
CACTVS 3.385	CCOC(=O)NC(=S)Nc1cc(NC(=O)c2n(C)ncc2C(=O)N3CCC3)cc(C)n1
ACDLabs 12.01	O=C(c1cnn(C)c1C(=O)Nc1cc(C)nc(NC(=S)NC(=O)OCC)c1)N1CCC1

Name:

ethyl [(4-{[4-(azetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carbonyl]amino}-6-methylpyridin-2-yl)carbamothioyl]carbamate

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).