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BioLiP

PDB CCD ID: XUI
Number of entries in BioLiP: 1
Chemical formula: C27 H29 Cl2 N5 O3
InChI: InChI=1S/C27H29Cl2N5O3/c28-22-7-5-18(13-23(22)29)15-30-25(35)16-34-17-31-24-8-6-20(14-21(24)27(34)37)32-9-11-33(12-10-32)26(36)19-3-1-2-4-19/h5-8,13-14,17,19H,1-4,9-12,15-16H2,(H,30,35)
InChIKey: GQWGTQUITMTEIN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(=O)C5CCCC5)Cl)Cl
CACTVS 3.385Clc1ccc(CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(=O)C5CCCC5)cc1Cl
ACDLabs 12.01O=C(C1CCCC1)N1CCN(CC1)c1cc2C(=O)N(CC(=O)NCc3ccc(Cl)c(Cl)c3)C=Nc2cc1
Name:2-{6-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-3(4H)-yl}-N-[(3,4-dichlorophenyl)methyl]acetamide
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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