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BioLiP

PDB CCD ID: A1ASY
Number of entries in BioLiP: 1
Chemical formula: C23 H30 N6
InChI: InChI=1S/C23H30N6/c1-16(2)28-11-13-29(14-12-28)22-19-5-3-4-6-21(19)26-23(27-22)25-18-7-8-20-17(15-18)9-10-24-20/h7-10,15-16,24H,3-6,11-14H2,1-2H3,(H,25,26,27)
InChIKey: JEHYYKGFZHZHPC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)N1CCN(CC1)c1nc(Nc2cc3cc[NH]c3cc2)nc2CCCCc12
CACTVS 3.385CC(C)N1CCN(CC1)c2nc(Nc3ccc4[nH]ccc4c3)nc5CCCCc25
OpenEye OEToolkits 2.0.7CC(C)N1CCN(CC1)c2c3c(nc(n2)Nc4ccc5c(c4)cc[nH]5)CCCC3
Name:N-(1H-indol-5-yl)-4-[4-(propan-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
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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