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BioLiP

PDB CCD ID: A1AAW
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N6 O
InChI: InChI=1S/C24H26N6O/c1-4-22(31)29-7-9-30(10-8-29)24-18-11-16(3)17(12-21(18)25-14-26-24)23-15(2)5-6-20-19(23)13-27-28-20/h5-6,11-14H,4,7-10H2,1-3H3,(H,27,28)
InChIKey: YBVLCRFLZWBNTJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc5c4c[nH]n5)C)C
CACTVS 3.385CCC(=O)N1CCN(CC1)c2ncnc3cc(c(C)cc23)c4c(C)ccc5n[nH]cc45
ACDLabs 12.01CCC(=O)N1CCN(CC1)c1ncnc2cc(c3c(C)ccc4n[NH]cc34)c(C)cc21
Name:1-{4-[(7M)-6-methyl-7-(5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
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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