BioLiP

PDB

BioLiP

PDB CCD ID:

3RH

Number of entries in BioLiP:

Chemical formula:

C18 H15 N3

InChI:

InChI=1S/C18H15N3/c19-18-20-11-13-10-16(12-6-2-1-3-7-12)14-8-4-5-9-15(14)17(13)21-18/h1-9,11,16H,10H2,(H2,19,20,21)/t16-/m0/s1

InChIKey:

BMOQBIIJPJVMDI-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Nc1ncc2C[C@@H](c3ccccc3)c4ccccc4c2n1
OpenEye OEToolkits 1.7.2	c1ccc(cc1)C2Cc3cnc(nc3-c4c2cccc4)N
OpenEye OEToolkits 1.7.2	c1ccc(cc1)[C@@H]2Cc3cnc(nc3-c4c2cccc4)N
CACTVS 3.370	Nc1ncc2C[CH](c3ccccc3)c4ccccc4c2n1
ACDLabs 12.01	n4c3c1c(cccc1)C(c2ccccc2)Cc3cnc4N

Name:

(6S)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine

ChEMBL:

CHEMBL1738735

ZINC:

ZINC000066167052

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).