BioLiP

PDB

BioLiP

PDB CCD ID:

QYQ

Number of entries in BioLiP:

Chemical formula:

C24 H27 Cl F3 N5 O4 S

InChI:

InChI=1S/C24H27ClF3N5O4S/c1-14(37-3)21-18(13-29-20-12-19(25)31-33(20)21)30-17-6-4-15(5-7-17)22(24(26,27)28)32(2)23(34)16-8-10-38(35,36)11-9-16/h4-7,12-14,16,22,30H,8-11H2,1-3H3/t14-,22-/m0/s1

InChIKey:

NVGROBHDOYRPAN-FPTDNZKUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1c(cnc2n1nc(c2)Cl)Nc3ccc(cc3)C(C(F)(F)F)N(C)C(=O)C4CCS(=O)(=O)CC4)OC
OpenEye OEToolkits 2.0.7	C[C@@H](c1c(cnc2n1nc(c2)Cl)Nc3ccc(cc3)[C@@H](C(F)(F)F)N(C)C(=O)C4CCS(=O)(=O)CC4)OC
CACTVS 3.385	CO[C@@H](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[C@H](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F
CACTVS 3.385	CO[CH](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[CH](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F

Name:

~{N}-[(1~{S})-1-[4-[[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-tris(fluoranyl)ethyl]-~{N}-methyl-1,1-bis(oxidanylidene)thiane-4-carboxamide

ChEMBL:

CHEMBL4568735

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).