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BioLiP

PDB CCD ID: AUN
Number of entries in BioLiP: 1
Chemical formula: C22 H20 Br N5 O2
InChI: InChI=1S/C22H20BrN5O2/c1-14(30-18-9-5-16(6-10-18)20-12-28(2)13-25-20)21(29)27-22-24-11-19(26-22)15-3-7-17(23)8-4-15/h3-14H,1-2H3,(H2,24,26,27,29)/t14-/m0/s1
InChIKey: NCECUTFKDWLGRR-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)Nc1[nH]c(cn1)c2ccc(cc2)Br)Oc3ccc(cc3)c4cn(cn4)C
CACTVS 3.385C[CH](Oc1ccc(cc1)c2cn(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4
OpenEye OEToolkits 2.0.6CC(C(=O)Nc1[nH]c(cn1)c2ccc(cc2)Br)Oc3ccc(cc3)c4cn(cn4)C
CACTVS 3.385C[C@H](Oc1ccc(cc1)c2cn(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4
Name:(2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide
ChEMBL: CHEMBL4227006
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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