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BioLiP

PDB CCD ID: 7W6
Number of entries in BioLiP: 1
Chemical formula: C20 H17 Br N2 O5
InChI: InChI=1S/C20H17BrN2O5/c1-11-17(19(26)20(22)27)18-14(6-3-7-15(18)28-10-16(24)25)23(11)9-12-4-2-5-13(21)8-12/h2-8H,9-10H2,1H3,(H2,22,27)(H,24,25)
InChIKey: ZWWWBZCFNLMLRT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c2c(n1Cc3cccc(c3)Br)cccc2OCC(=O)O)C(=O)C(=O)N
CACTVS 3.385Cc1n(Cc2cccc(Br)c2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O
Name:2-[1-[(3-bromophenyl)methyl]-2-methyl-3-oxamoyl-indol-4-yl]oxyethanoic 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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