BioLiP

PDB

BioLiP

PDB CCD ID:

DWG

Number of entries in BioLiP:

Chemical formula:

C26 H24 N4 O

InChI:

InChI=1S/C26H24N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,16-17,19,22H,12-14H2,1H3,(H,28,29,30)/t17-,19?,22-,26+/m0/s1

InChIKey:

ZJPWPENZDAACRJ-BXZAVOJSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(CC(C1=O)C#N)c4ccccc4)Nc5ccccc5
OpenEye OEToolkits 2.0.6	CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)c4ccccc4)Nc5ccccc5
CACTVS 3.385	C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C[C@@H](C#N)C1=O)c5ccccc5
CACTVS 3.385	C[CH]1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C[CH](C#N)C1=O)c5ccccc5
ACDLabs 12.01	C4(=O)C(C#N)CC5(c1ccccc1)c3c(cnc(Nc2ccccc2)n3)CCC5C4C

Name:

(6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile

ChEMBL:

CHEMBL4551778

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).