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BioLiP

PDB CCD ID: OTJ
Number of entries in BioLiP: 1
Chemical formula: C22 H22 Cl2 N8 O3
InChI: InChI=1S/C22H22Cl2N8O3/c1-35-22(34)27-16-6-2-13(3-7-16)20-21(24)29-18(28-20)11-25-19(33)9-4-14-10-15(23)5-8-17(14)32-12-26-30-31-32/h2-3,5-8,10,12,30-31H,4,9,11H2,1H3,(H,25,33)(H,27,34)(H,28,29)
InChIKey: JTVUNKGTKMZKDP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COC(=O)Nc1ccc(cc1)c2c([nH]c(n2)CNC(=O)CCc3cc(ccc3N4C=NNN4)Cl)Cl
CACTVS 3.385COC(=O)Nc1ccc(cc1)c2nc(CNC(=O)CCc3cc(Cl)ccc3N4NNN=C4)[nH]c2Cl
ACDLabs 12.01O=C(OC)Nc1ccc(cc1)c2nc(nc2Cl)CNC(=O)CCc3cc(Cl)ccc3N4C=NNN4
Name:Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate
ZINC: ZINC000263620622
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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