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BioLiP Library

PDB CCD ID: 4KG
Number of entries in BioLiP: 2
Chemical formula: C25 H23 N3 O2
InChI: InChI=1S/C25H23N3O2/c26-25-27-22-15-19(17-7-3-1-4-8-17)11-13-21(22)24(29)28(25)16-20-12-14-23(30-20)18-9-5-2-6-10-18/h1-11,13,15,20,23H,12,14,16H2,(H2,26,27)/t20-,23+/m1/s1
InChIKey: ZFQQCJCOZGMLDR-OFNKIYASSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(cccc1)C2OC(CC2)CN3C(N)=Nc4cc(ccc4C3=O)c5ccccc5
CACTVS 3.385NC1=Nc2cc(ccc2C(=O)N1C[CH]3CC[CH](O3)c4ccccc4)c5ccccc5
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc3c(c2)N=C(N(C3=O)CC4CCC(O4)c5ccccc5)N
CACTVS 3.385NC1=Nc2cc(ccc2C(=O)N1C[C@H]3CC[C@H](O3)c4ccccc4)c5ccccc5
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc3c(c2)N=C(N(C3=O)C[C@H]4CC[C@H](O4)c5ccccc5)N
Name:2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one
ChEMBL: CHEMBL3763404
ZINC: ZINC000263621335
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)(download the PDF file).
  • 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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