BioLiP

PDB

BioLiP

PDB CCD ID:

A1AIR

Number of entries in BioLiP:

Chemical formula:

C34 H32 F2 N6 O3 S

InChI:

InChI=1S/C34H32F2N6O3S/c1-5-29(43)41-9-10-42-27(19(41)2)17-25(39-42)33-31(30-24(36)15-22(35)16-28(30)45-12-11-44-4)34-23(8-13-46-34)32(38-33)20-6-7-26-21(14-20)18-37-40(26)3/h6-8,13-19H,5,9-12H2,1-4H3/t19-/m1/s1

InChIKey:

HJERNIUFXRDZFD-LJQANCHMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N1CCn2nc(cc2[C@H]1C)c3nc(c4ccc5n(C)ncc5c4)c6ccsc6c3c7c(F)cc(F)cc7OCCOC
ACDLabs 12.01	CCC(=O)N1CCn2nc(cc2C1C)c1nc(c2ccsc2c1c1c(F)cc(F)cc1OCCOC)c1ccc2n(C)ncc2c1
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCn2c(cc(n2)c3c(c4c(ccs4)c(n3)c5ccc6c(c5)cnn6C)c7c(cc(cc7F)F)OCCOC)C1C
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCn2c(cc(n2)c3c(c4c(ccs4)c(n3)c5ccc6c(c5)cnn6C)c7c(cc(cc7F)F)OCCOC)[C@H]1C
CACTVS 3.385	CCC(=O)N1CCn2nc(cc2[CH]1C)c3nc(c4ccc5n(C)ncc5c4)c6ccsc6c3c7c(F)cc(F)cc7OCCOC

Name:

1-[(4R,8R)-2-[(4M,7P)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methyl-1H-indazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]propan-1-one

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).