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BioLiP

PDB CCD ID: MKZ
Number of entries in BioLiP: 4
Chemical formula: C23 H23 Cl N6 O
InChI: InChI=1S/C23H23ClN6O/c1-3-21(31)29-6-8-30(9-7-29)23-16-10-18(24)15(11-20(16)25-13-26-23)22-14(2)4-5-19-17(22)12-27-28-19/h4-5,10-13H,3,6-9H2,1-2H3,(H,27,28)
InChIKey: TWMDOOBUQKHYLW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4c(C)ccc5[nH]ncc45
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc5c4cn[nH]5)C)Cl
Name:1-[4-[6-chloranyl-7-(5-methyl-1~{H}-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)(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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