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BioLiP

PDB CCD ID: L7M
Number of entries in BioLiP: 4
Chemical formula: C35 H37 Cl N4 O5 S
InChI: InChI=1S/C35H37ClN4O5S/c1-23-29(30-21-26(45-4)17-18-32(30)40(23)35(42)24-13-15-25(36)16-14-24)22-34(41)37-19-5-6-20-38-46(43,44)33-12-8-9-27-28(33)10-7-11-31(27)39(2)3/h7-18,21,38H,5-6,19-20,22H2,1-4H3,(H,37,41)
InChIKey: YGEBTZVDTLWCOG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(c1c(ccc(OC)c1)n(c2C)C(c3ccc(cc3)Cl)=O)CC(NCCCCNS(c4cccc5c4cccc5N(C)C)(=O)=O)=O
CACTVS 3.385COc1ccc2n(c(C)c(CC(=O)NCCCCN[S](=O)(=O)c3cccc4c(cccc34)N(C)C)c2c1)C(=O)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.6Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)NCCCCNS(=O)(=O)c4cccc5c4cccc5N(C)C
Name:2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide
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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