BioLiP

PDB

BioLiP

PDB CCD ID:

IAQ

Number of entries in BioLiP:

Chemical formula:

C24 H25 F N6 O

InChI:

InChI=1S/C24H25FN6O/c1-16-8-5-6-9-18(16)27-24-22-14-26-15-31(22)21-13-20(17(25)12-19(21)28-24)30(4)23(32)10-7-11-29(2)3/h5-10,12-15H,11H2,1-4H3,(H,27,28)/b10-7-

InChIKey:

YMSXHRWUGLAAKL-YFHOEESVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	Cc1ccccc1Nc2c3cncn3c4cc(c(cc4n2)F)N(C)C(=O)C=CCN(C)C
OpenEye OEToolkits 1.7.2	Cc1ccccc1Nc2c3cncn3c4cc(c(cc4n2)F)N(C)C(=O)/C=C\CN(C)C
CACTVS 3.370	CN(C)C\C=C/C(=O)N(C)c1cc2n3cncc3c(Nc4ccccc4C)nc2cc1F
ACDLabs 12.01	O=C(\C=C/CN(C)C)N(c2c(F)cc1nc(c3cncn3c1c2)Nc4ccccc4C)C
CACTVS 3.370	CN(C)CC=CC(=O)N(C)c1cc2n3cncc3c(Nc4ccccc4C)nc2cc1F

Name:

(2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide

ZINC:

ZINC000095921161

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).