BioLiP

PDB

BioLiP

PDB CCD ID:

DBR

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 10.04	O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCNC(=O)C35CC4CC(CC(C3)C4)C5
CACTVS 3.341	CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 1.5.0	CN(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, Lydia 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).