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BioLiP

PDB CCD ID: W45
Number of entries in BioLiP: 4
Chemical formula: C15 H18 Cl2 N2 O S
InChI: InChI=1S/C15H18Cl2N2OS/c16-12-8-11-4-7-19(14(11)9-13(12)17)6-3-1-2-5-18-15(20)10-21/h4,7-9,21H,1-3,5-6,10H2,(H,18,20)
InChIKey: MHKHGVSRGWQPII-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cn(c2c1cc(c(c2)Cl)Cl)CCCCCNC(=O)CS
CACTVS 3.385SCC(=O)NCCCCCn1ccc2cc(Cl)c(Cl)cc12
ACDLabs 12.01C(NCCCCCn2ccc1cc(c(cc12)Cl)Cl)(CS)=O
Name:N-[5-(5,6-dichloro-1H-indol-1-yl)pentyl]-2-sulfanylacetamide
ChEMBL: CHEMBL4065147
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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