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BioLiP

PDB CCD ID: 29I
Number of entries in BioLiP: 1
Chemical formula: C33 H31 Br N4 O6
InChI: InChI=1S/C33H31BrN4O6/c1-35-32(40)23-10-13-26-25(15-23)37-31(22-9-12-24(34)28(39)16-22)38(26)27(21-11-14-29(42-2)30(17-21)43-3)18-36-33(41)44-19-20-7-5-4-6-8-20/h4-17,27,39H,18-19H2,1-3H3,(H,35,40)(H,36,41)/t27-/m0/s1
InChIKey: JSBGVKZBZYECPF-MHZLTWQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1ccc2n([CH](CNC(=O)OCc3ccccc3)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5
OpenEye OEToolkits 2.0.7CNC(=O)c1ccc2c(c1)nc(n2C(CNC(=O)OCc3ccccc3)c4ccc(c(c4)OC)OC)c5ccc(c(c5)O)Br
OpenEye OEToolkits 2.0.7CNC(=O)c1ccc2c(c1)nc(n2[C@@H](CNC(=O)OCc3ccccc3)c4ccc(c(c4)OC)OC)c5ccc(c(c5)O)Br
CACTVS 3.385CNC(=O)c1ccc2n([C@@H](CNC(=O)OCc3ccccc3)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5
Name:(phenylmethyl) N-[(2R)-2-[2-(4-bromanyl-3-oxidanyl-phenyl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimethoxyphenyl)ethyl]carbamate
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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