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BioLiP

PDB CCD ID: QRF
Number of entries in BioLiP: 2
Chemical formula: C26 H23 Cl N4 O3
InChI: InChI=1S/C26H23ClN4O3/c27-20-12-18(14-25(32)29-23-17-28-16-19-4-1-2-5-22(19)23)13-21(15-20)30-7-9-31(10-8-30)26(33)24-6-3-11-34-24/h1-6,11-13,15-17H,7-10,14H2,(H,29,32)
InChIKey: KIVBNAMDYXZGMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cc(CC(=O)Nc2cncc3ccccc23)cc(c1)N4CCN(CC4)C(=O)c5occc5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)N4CCN(CC4)C(=O)c5ccco5
ACDLabs 12.01O=C(N1CCN(CC1)c1cc(CC(=O)Nc2cncc3ccccc32)cc(Cl)c1)c1ccco1
Name:2-{3-chloro-5-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl}-N-(isoquinolin-4-yl)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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