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BioLiP

PDB CCD ID: YNW
Number of entries in BioLiP: 1
Chemical formula: C22 H18 Cl N3 O2
InChI: InChI=1S/C22H18ClN3O2/c1-13-7-8-16(18(23)9-13)15-10-17(21(27)28)20-19(11-15)25-22(26-20)24-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,27,28)(H2,24,25,26)
InChIKey: MAEATACLGJZGNP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)NCc4ccccc4)C(=O)O
CACTVS 3.385Cc1ccc(c(Cl)c1)c2cc3[nH]c(NCc4ccccc4)nc3c(c2)C(O)=O
ACDLabs 12.01O=C(O)c1cc(cc2[NH]c(nc12)NCc1ccccc1)c1ccc(C)cc1Cl
Name:(6M)-2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic 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)(download the PDF file).
  • 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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