BioLiP

PDB

BioLiP

PDB CCD ID:

C0N

Number of entries in BioLiP:

Chemical formula:

C25 H25 N8 O5 S

InChI:

InChI=1S/C25H24N8O5S/c1-2-9-26-23(34)20-15-21(28-22-14-19(30-31-22)16-3-4-16)29-25(27-20)33-12-10-32(11-13-33)24(35)17-5-7-18(8-6-17)38-39(36)37/h1,5-8,14-16H,3-4,9-13H2,(H2-,26,27,28,29,30,31,34)/p+1

InChIKey:

VFSFZYIOAHMZEA-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C#CCNC(=O)c1cc(nc(n1)N2CCN(CC2)C(=O)c3ccc(cc3)O[S+](=O)=O)Nc4cc([nH]n4)C5CC5
CACTVS 3.385	O=C(NCC#C)c1cc(Nc2cc([nH]n2)C3CC3)nc(n1)N4CCN(CC4)C(=O)c5ccc(O[S+](=O)=O)cc5

Name:

2-[4-[4-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]carbonylpiperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-prop-2-ynyl-pyrimidine-4-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).