BioLiP

PDB

BioLiP

PDB CCD ID:

QJB

Number of entries in BioLiP:

Chemical formula:

C17 H23 N O6 S

InChI:

InChI=1S/C17H23NO6S/c1-9-14(21)15(22)16-17(23-9)24-11-4-3-10(7-12(11)25-16)8-13(20)18-5-2-6-19/h3-4,7,9,14-17,19,21-22H,2,5-6,8H2,1H3,(H,18,20)/t9-,14+,15+,16-,17-/m0/s1

InChIKey:

REDZBLYPLDKUEX-SSFHUKSJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1O[CH]2Oc3ccc(CC(=O)NCCCO)cc3S[CH]2[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7	CC1C(C(C2C(O1)Oc3ccc(cc3S2)CC(=O)NCCCO)O)O
CACTVS 3.385	C[C@@H]1O[C@H]2Oc3ccc(CC(=O)NCCCO)cc3S[C@H]2[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7	C[C@H]1[C@H]([C@H]([C@H]2[C@@H](O1)Oc3ccc(cc3S2)CC(=O)NCCCO)O)O

Name:

2-[(2~{S},3~{S},4~{R},4~{a}~{S},10~{a}~{S})-2-methyl-3,4-bis(oxidanyl)-3,4,4~{a},10~{a}-tetrahydro-2~{H}-pyrano[2,3-b][1,4]benzoxathiin-7-yl]-~{N}-(3-oxidanylpropyl)ethanamide

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).