BioLiP

PDB

BioLiP

PDB CCD ID:

B19

Number of entries in BioLiP:

Chemical formula:

C12 H22 N2 O7 S

InChI:

InChI=1S/C12H22N2O7S/c1-10(2)18-7-5-17-12(6-14-22(13,15)16)9(8(7)19-10)20-11(3,4)21-12/h7-9,14H,5-6H2,1-4H3,(H2,13,15,16)/t7-,8-,9+,12+/m1/s1

InChIKey:

NQRKKQKMTGLNOZ-XBWDGYHZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1(OC2COC3(C(C2O1)OC(O3)(C)C)CNS(=O)(=O)N)C
CACTVS 3.341	CC1(C)O[C@@H]2CO[C@@]3(CN[S](N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
ACDLabs 10.04	O=S(=O)(N)NCC23OCC1OC(OC1C3OC(O2)(C)C)(C)C
OpenEye OEToolkits 1.5.0	CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)CNS(=O)(=O)N)C
CACTVS 3.341	CC1(C)O[CH]2CO[C]3(CN[S](N)(=O)=O)OC(C)(C)O[CH]3[CH]2O1

Name:

N-{[(3AS,5AR,8AR,8BS)-2,2,7,7-TETRAMETHYLTETRAHYDRO-3AH-BIS[1,3]DIOXOLO[4,5-B:4',5'-D]PYRAN-3A-YL]METHYL}SULFAMIDE

ChEMBL:

CHEMBL283695

ZINC:

ZINC000013612331

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).