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BioLiP

PDB CCD ID: 75U
Number of entries in BioLiP: 27
Chemical formula: C22 H25 Br N2 O3 S
InChI: InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3
InChIKey: KCFYEAOKVJSACF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)c1c(n(c2c1c(c(c(c2)Br)O)CN(C)C)C)CSc3ccccc3
ACDLabs 12.01c1(CN(C)C)c(O)c(cc2c1c(C(OCC)=O)c(n2C)CSc3ccccc3)Br
CACTVS 3.385CCOC(=O)c1c(CSc2ccccc2)n(C)c3cc(Br)c(O)c(CN(C)C)c13
Name:ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate;
Arbidol;
Umifenovir
ChEMBL: CHEMBL1214598
DrugBank: DB13609
ZINC: ZINC000019907652
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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