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BioLiP

PDB CCD ID: C4H
Number of entries in BioLiP: 4
Chemical formula: C19 H27 N3 O3 S2
InChI: InChI=1S/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23)
InChIKey: XPCVYJATJSZGJU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O)CCS
ACDLabs 10.04O=C(NCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C)CCS
OpenEye OEToolkits 1.5.0CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCNC(=O)CCS
Name:N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUTYL]-3-SULFANYLPROPANAMIDE;
N-[2-(5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO)BUTHYL]-3-MERCAPTOPROPIONAMIDE
DrugBank: DB07526
ZINC: ZINC000053683079
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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