BioLiP

PDB

BioLiP

PDB CCD ID:

UD8

Number of entries in BioLiP:

Chemical formula:

C24 H36 N6 O6 S

InChI:

InChI=1S/C24H36N6O6S/c1-24(2)35-21-16-29(15-20(31)22(21)36-24)11-5-3-4-6-12-30-14-18(27-28-30)13-26-23(32)17-7-9-19(10-8-17)37(25,33)34/h7-10,14,20-22,31H,3-6,11-13,15-16H2,1-2H3,(H,26,32)(H2,25,33,34)/t20-,21+,22+/m1/s1

InChIKey:

YZQOVKMHWZRLSA-FSSWDIPSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(OC2CN(CC(C2O1)O)CCCCCCn3cc(nn3)CNC(=O)c4ccc(cc4)S(=O)(=O)N)C
OpenEye OEToolkits 2.0.7	CC1(O[C@H]2CN(C[C@H]([C@@H]2O1)O)CCCCCCn3cc(nn3)CNC(=O)c4ccc(cc4)S(=O)(=O)N)C
CACTVS 3.385	CC1(C)O[C@H]2CN(CCCCCCn3cc(CNC(=O)c4ccc(cc4)[S](N)(=O)=O)nn3)C[C@@H](O)[C@@H]2O1
CACTVS 3.385	CC1(C)O[CH]2CN(CCCCCCn3cc(CNC(=O)c4ccc(cc4)[S](N)(=O)=O)nn3)C[CH](O)[CH]2O1

Name:

N-((1-(6-((3aR,7R,7aS)-7-hydroxy-2,2-dimethyltetrahydro-[1,3]dioxolo[4,5-c]pyridin-5(4H)-yl)hexyl)-1H-1,2,3-triazol-4-yl)methyl)-4-sulfamoylbenzamide;
~{N}-[[1-[6-[(3~{a}~{S},7~{R},7~{a}~{S})-2,2-dimethyl-7-oxidanyl-4,6,7,7~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyridin-5-yl]hexyl]-1,2,3-triazol-4-yl]methyl]-4-sulfamoyl-benzamide

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).