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BioLiP

PDB CCD ID: DBR
Number of entries in BioLiP: 1
Chemical formula: C27 H37 N3 O3 S
InChI: InChI=1S/C27H37N3O3S/c1-30(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)29-12-4-3-11-28-26(31)27-16-19-13-20(17-27)15-21(14-19)18-27/h5-10,19-21,29H,3-4,11-18H2,1-2H3,(H,28,31)/t19-,20+,21-,27-
InChIKey: RCSLIFYNVZXHOC-PHWDIDRRSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCNC(=O)C35CC4CC(CC(C3)C4)C5
CACTVS 3.341CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 1.5.0CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCNC(=O)C34CC5CC(C3)CC(C5)C4
Name:ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO-BUTYL-AMIDE
DrugBank: DB04032
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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