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BioLiP

PDB CCD ID: CMB
Number of entries in BioLiP: 1
Chemical formula: C25 H22 Cl2 N4 O
InChI: InChI=1S/C25H22Cl2N4O/c1-15-4-2-7-22-21(15)12-23(25(32)30-13-17-9-19(26)11-20(27)10-17)31(22)14-16-5-3-6-18(8-16)24(28)29/h2-12H,13-14H2,1H3,(H3,28,29)(H,30,32)
InChIKey: YAAKSJLUBVPBIM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1cccc2c1cc(n2Cc3cccc(c3)C(=N)N)C(=O)NCc4cc(cc(c4)Cl)Cl
CACTVS 3.352Cc1cccc2n(Cc3cccc(c3)C(N)=N)c(cc12)C(=O)NCc4cc(Cl)cc(Cl)c4
Name:1-(3-carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-methyl-1H-indole-2-carboxamide
ChEMBL: CHEMBL92776
ZINC: ZINC000002047778
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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