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BioLiP

PDB CCD ID: MLH
Number of entries in BioLiP: 2
Chemical formula: C20 H21 Br N2 O3
InChI: InChI=1S/C20H21BrN2O3/c1-4-26-20(25)19-14-10-18(24)15(21)11-16(14)23(17(19)12-22(2)3)13-8-6-5-7-9-13/h5-11,24H,4,12H2,1-3H3
InChIKey: UJLZWNQHEVGZBY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1c(CN(C)C)n(c2ccccc2)c3cc(Br)c(O)cc13
OpenEye OEToolkits 2.0.7CCOC(=O)c1c2cc(c(cc2n(c1CN(C)C)c3ccccc3)Br)O
Name:ethyl 6-bromanyl-2-[(dimethylamino)methyl]-5-oxidanyl-1-phenyl-indole-3-carboxylate
ChEMBL: CHEMBL1198355
ZINC: ZINC000001233995
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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