Chemical Components in the PDB

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611 : Summary

Code

611

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
ACDLabs 12.01 pyridin-4-yl (5E)-5,6,7-trideoxy-7-[(2,3-dihydroxy-5-nitrobenzoyl)amino]-1-thio-beta-D-ribo-hept-5-enofuranoside
OpenEye OEToolkits 1.7.0 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

Formula

C19 H19 N3 O8 S

Formal charge

0

Molecular weight

449.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C3OC(Sc2ccncc2)C(O)C3O
SMILES CACTVS 3.370 O[CH]1[CH](O)[CH](O[CH]1Sc2ccncc2)C=CCNC(=O)c3cc(cc(O)c3O)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.0 c1cnccc1SC2C(C(C(O2)C=CCNC(=O)c3cc(cc(c3O)O)[N+](=O)[O-])O)O
Canonical SMILES 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
Canonical SMILES 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

IUPAC 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

IUPAC InChI key

XRZIENNFYKGKSZ-GXSCOFJOSA-N
611

wwPDB Information

Atom count

50 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned