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BioLiP

PDB CCD ID: 3JC
Number of entries in BioLiP: 1
Chemical formula: C15 H15 N3 O
InChI: InChI=1S/C15H15N3O/c1-9-14-12(18-15(16)17-9)7-11(8-13(14)19)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H2,16,17,18)/t11-/m0/s1
InChIKey: PHMJMYBSWXYOLM-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nc(N)nc2C[CH](CC(=O)c12)c3ccccc3
ACDLabs 12.01O=C3c1c(nc(nc1CC(c2ccccc2)C3)N)C
OpenEye OEToolkits 1.9.2Cc1c2c(nc(n1)N)C[C@@H](CC2=O)c3ccccc3
OpenEye OEToolkits 1.9.2Cc1c2c(nc(n1)N)CC(CC2=O)c3ccccc3
CACTVS 3.385Cc1nc(N)nc2C[C@@H](CC(=O)c12)c3ccccc3
Name:(7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one
ZINC: ZINC000000294722
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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