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BioLiP

PDB CCD ID: VMZ
Number of entries in BioLiP: 2
Chemical formula: C27 H33 Cl N6 O
InChI: InChI=1S/C27H33ClN6O/c1-19(35)33-14-16-34(17-15-33)22-8-9-23-24(18-22)31-26(32-25(23)30-13-12-29)27(10-2-3-11-27)20-4-6-21(28)7-5-20/h4-9,18H,2-3,10-17,29H2,1H3,(H,30,31,32)
InChIKey: QNLFBABAPIXMQM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCC4)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)c2ccc3c(c2)nc(nc3NCCN)C4(CCCC4)c5ccc(cc5)Cl
Name:1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]ethanone
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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