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BioLiP Library

PDB CCD ID: D5Z
Number of entries in BioLiP: 5
Chemical formula: C29 H32 N6 O3
InChI: InChI=1S/C29H32N6O3/c1-37-24-12-11-18(17-25(24)38-2)26-20-7-3-4-8-21(20)28(36)35(33-26)19-13-15-34(16-14-19)27-22-9-5-6-10-23(22)31-29(30)32-27/h3-6,9-12,17,19-21H,7-8,13-16H2,1-2H3,(H2,30,31,32)/t20-,21+/m0/s1
InChIKey: SEVYDVWEYJOUSZ-LEWJYISDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5ccccc45)C(=O)[C@@H]6CC=CC[C@H]26
CACTVS 3.385COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5ccccc45)C(=O)[CH]6CC=CC[CH]26
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)c5c6ccccc6nc(n5)N
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCN(CC4)c5c6ccccc6nc(n5)N
Name:(4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
ChEMBL: CHEMBL4524402
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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