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BioLiP

PDB CCD ID: MBI
Number of entries in BioLiP: 1
Chemical formula: C25 H23 Br Cl N3 O3
InChI: InChI=1S/C25H23BrClN3O3/c1-16-2-8-20(27)15-23(16)30-12-10-29(11-13-30)22-9-5-18(25(32)33)14-21(22)28-24(31)17-3-6-19(26)7-4-17/h2-9,14-15H,10-13H2,1H3,(H,28,31)(H,32,33)
InChIKey: LCEHOBBNMWKUSG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(Br)cc4)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(cc4)Br)C(=O)O)Cl
Name:3-[(4-bromophenyl)carbonylamino]-4-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]benzoic acid
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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