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BioLiP

PDB CCD ID: 3RH
Number of entries in BioLiP: 4
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:
SoftwareSMILES
CACTVS 3.370Nc1ncc2C[C@@H](c3ccccc3)c4ccccc4c2n1
OpenEye OEToolkits 1.7.2c1ccc(cc1)C2Cc3cnc(nc3-c4c2cccc4)N
OpenEye OEToolkits 1.7.2c1ccc(cc1)[C@@H]2Cc3cnc(nc3-c4c2cccc4)N
CACTVS 3.370Nc1ncc2C[CH](c3ccccc3)c4ccccc4c2n1
ACDLabs 12.01n4c3c1c(cccc1)C(c2ccccc2)Cc3cnc4N
Name:(6S)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine
ChEMBL: CHEMBL1738735
ZINC: ZINC000066167052
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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