BioLiP

PDB

BioLiP

PDB CCD ID:

N0K

Number of entries in BioLiP:

Chemical formula:

C24 H37 N3 O5 S

InChI:

InChI=1S/C24H37N3O5S/c1-27(2)21-11-7-10-18-17(21)9-8-12-23(18)33(31,32)26-14-6-4-3-5-13-25-20-15-22(29)24(30)19(20)16-28/h7-12,19-20,22,24-26,28-30H,3-6,13-16H2,1-2H3/t19-,20-,22+,24-/m0/s1

InChIKey:

YQJKLKLPVRSCCE-QRVLJTFESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCN[C@H]3C[C@H]([C@H]([C@H]3CO)O)O
CACTVS 3.385	CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCN[C@H]3C[C@@H](O)[C@@H](O)[C@H]3CO
OpenEye OEToolkits 2.0.7	CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCNC3CC(C(C3CO)O)O
CACTVS 3.385	CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCN[CH]3C[CH](O)[CH](O)[CH]3CO

Name:

5-[ethyl(methyl)amino]-~{N}-[6-[[(1~{S},2~{R},3~{S},4~{R})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]amino]hexyl]naphthalene-1-sulfonamide

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).