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BioLiP

PDB CCD ID: ZL8
Number of entries in BioLiP: 1
Chemical formula: C23 H27 Cl N4 O3 S
InChI: InChI=1S/C23H27ClN4O3S/c24-19-4-1-3-17(15-19)22(30)26-9-2-10-27(13-12-26)23(31)25-8-5-21(29)28-11-6-20-18(16-28)7-14-32-20/h1,3-4,7,14-15H,2,5-6,8-13,16H2,(H,25,31)
InChIKey: QVFQIIVBSCFNLP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)C(=O)N2CCCN(CC2)C(=O)NCCC(=O)N3CCc4c(ccs4)C3
CACTVS 3.385Clc1cccc(c1)C(=O)N2CCCN(CC2)C(=O)NCCC(=O)N3CCc4sccc4C3
ACDLabs 12.01Clc1cccc(c1)C(=O)N1CCCN(CC1)C(=O)NCCC(=O)N1CCc2sccc2C1
Name:4-(3-chlorobenzoyl)-N-[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-3-oxopropyl]-1,4-diazepane-1-carboxamide
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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