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BioLiP Library

PDB CCD ID: C07
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N4 O2
InChI: InChI=1S/C18H18N4O2/c1-10-6-7-11(23)8-14(10)22-17-15(16(19)20-9-21-17)12-4-2-3-5-13(12)18(22)24/h6-9,23H,2-5H2,1H3,(H2,19,20,21)
InChIKey: ZQQZSFIPDUAFMC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2C4=C(c1c(ncnc1N2c3cc(O)ccc3C)N)CCCC4
OpenEye OEToolkits 1.7.6Cc1ccc(cc1N2c3c(c(ncn3)N)C4=C(C2=O)CCCC4)O
CACTVS 3.370Cc1ccc(O)cc1N2C(=O)C3=C(CCCC3)c4c(N)ncnc24
Name:1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6(5H)-one
ChEMBL: CHEMBL2152704
ZINC: ZINC000095572373
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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