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BioLiP

PDB CCD ID: 29M
Number of entries in BioLiP: 2
Chemical formula: C28 H32 F N3 O3 S
InChI: InChI=1S/C28H32FN3O3S/c1-18(2)20-13-23-27(22-12-11-21(29)15-26(22)35-4)25(17-32(3)16-19-9-7-6-8-10-19)30-28(23)24(14-20)31-36(5,33)34/h6-15,18,30-31H,16-17H2,1-5H3
InChIKey: MFAGIEMFDDDLMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(F)ccc1c2c(CN(C)Cc3ccccc3)[nH]c4c(N[S](C)(=O)=O)cc(cc24)C(C)C
OpenEye OEToolkits 1.7.6CC(C)c1cc2c(c([nH]c2c(c1)NS(=O)(=O)C)CN(C)Cc3ccccc3)c4ccc(cc4OC)F
ACDLabs 12.01O=S(=O)(Nc1cc(cc2c1nc(c2c3ccc(F)cc3OC)CN(Cc4ccccc4)C)C(C)C)C
Name:N-[2-{[benzyl(methyl)amino]methyl}-3-(4-fluoro-2-methoxyphenyl)-5-(propan-2-yl)-1H-indol-7-yl]methanesulfonamide
ChEMBL: CHEMBL3605919
ZINC: ZINC000219221856
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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