BioLiP

PDB

BioLiP

PDB CCD ID:

DWP

Number of entries in BioLiP:

Chemical formula:

C21 H22 N4 O

InChI:

InChI=1S/C21H22N4O/c1-13-17-9-8-14-12-23-20(24-16-6-4-3-5-7-16)25-19(14)21(17,2)10-15(11-22)18(13)26/h3-7,12-13,15,17H,8-10H2,1-2H3,(H,23,24,25)/t13-,15+,17-,21-/m0/s1

InChIKey:

DXKZYIZYBKRROL-IRYHUZONSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)C)Nc4ccccc4
CACTVS 3.385	C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@@]2(C)C[C@H](C#N)C1=O
ACDLabs 12.01	C2Cc1cnc(nc1C3(CC(C(C(C23)C)=O)C#N)C)Nc4ccccc4
CACTVS 3.385	C[CH]1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C)C[CH](C#N)C1=O
OpenEye OEToolkits 2.0.6	C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(C[C@@H](C1=O)C#N)C)Nc4ccccc4

Name:

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

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).