BioLiP

PDB

BioLiP

PDB CCD ID:

611

Number of entries in BioLiP:

Chemical formula:

C19 H19 N3 O8 S

InChI:

InChI=1S/C19H19N3O8S/c23-13-9-10(22(28)29)8-12(15(13)24)18(27)21-5-1-2-14-16(25)17(26)19(30-14)31-11-3-6-20-7-4-11/h1-4,6-9,14,16-17,19,23-26H,5H2,(H,21,27)/b2-1+/t14-,16-,17-,19+/m1/s1

InChIKey:

XRZIENNFYKGKSZ-GXSCOFJOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cnccc1SC2C(C(C(O2)C=CCNC(=O)c3cc(cc(c3O)O)[N+](=O)[O-])O)O
OpenEye OEToolkits 1.7.0	c1cnccc1S[C@H]2[C@@H]([C@@H]([C@H](O2)/C=C/CNC(=O)c3cc(cc(c3O)O)[N+](=O)[O-])O)O
CACTVS 3.370	O[CH]1[CH](O)[CH](O[CH]1Sc2ccncc2)C=CCNC(=O)c3cc(cc(O)c3O)[N+]([O-])=O
ACDLabs 12.01	[O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C3OC(Sc2ccncc2)C(O)C3O
CACTVS 3.370	O[C@@H]1[C@H](O)[C@H](O[C@H]1Sc2ccncc2)\C=C\CNC(=O)c3cc(cc(O)c3O)[N+]([O-])=O

Name:

N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsulfanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide

ZINC:

ZINC000064746511

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).