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BioLiP

PDB CCD ID: 0NY
Number of entries in BioLiP: 2
Chemical formula: C17 H21 N5 O2
InChI: InChI=1S/C17H21N5O2/c1-10(7-12-8-11(2)21-22-12)20-17-13-5-6-14(23-3)16(24-4)15(13)18-9-19-17/h5-6,8-10H,7H2,1-4H3,(H,21,22)(H,18,19,20)/t10-/m0/s1
InChIKey: JTROLECZHRVLFM-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc2c(N[C@@H](C)Cc3[nH]nc(C)c3)ncnc2c1OC
ACDLabs 12.01O(c3ccc2c(ncnc2NC(Cc1cc(nn1)C)C)c3OC)C
OpenEye OEToolkits 1.7.6Cc1cc([nH]n1)C[C@H](C)Nc2c3ccc(c(c3ncn2)OC)OC
CACTVS 3.370COc1ccc2c(N[CH](C)Cc3[nH]nc(C)c3)ncnc2c1OC
OpenEye OEToolkits 1.7.6Cc1cc([nH]n1)CC(C)Nc2c3ccc(c(c3ncn2)OC)OC
Name:7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine
ChEMBL: CHEMBL4128481
ZINC: ZINC000098207841
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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