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BioLiP

PDB CCD ID: 8EA
Number of entries in BioLiP: 1
Chemical formula: C19 H32 Cl N S2
InChI: InChI=1S/C19H32ClNS2/c1-2-3-4-5-6-7-8-9-14-21-15-16-22-23-17-18-10-12-19(20)13-11-18/h10-13,21H,2-9,14-17H2,1H3
InChIKey: MTCITSZEZJBERN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(CCCCCCCC)CNCCSSCc1ccc(cc1)Cl
CACTVS 3.385CCCCCCCCCCNCCSSCc1ccc(Cl)cc1
OpenEye OEToolkits 2.0.6CCCCCCCCCCNCCSSCc1ccc(cc1)Cl
Name:N-(2-{[(4-chlorophenyl)methyl]disulfanyl}ethyl)decan-1-amine
ChEMBL: CHEMBL2010102
ZINC: ZINC000059364693
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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