Chemical Components in the PDB

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OZZ : Summary

Code

OZZ

One-letter code

X

Molecule name

N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxopyridin-1-yl)oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{(5E)-5,6,7-trideoxy-7-[(2,3-dihydroxy-5-nitrobenzoyl)amino]-beta-D-ribo-hept-5-enofuranosyl}pyridin-4(1H)-one
OpenEye OEToolkits 1.7.0 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxopyridin-1-yl)oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide

Formula

C19 H19 N3 O9

Formal charge

0

Molecular weight

433.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C3OC(N2C=CC(=O)C=C2)C(O)C3O
SMILES CACTVS 3.370 O[CH]1[CH](O)[CH](O[CH]1C=CCNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)N3C=CC(=O)C=C3
SMILES OpenEye OEToolkits 1.7.0 c1c(cc(c(c1C(=O)NCC=CC2C(C(C(O2)N3C=CC(=O)C=C3)O)O)O)O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1\C=C\CNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)N3C=CC(=O)C=C3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1c(cc(c(c1C(=O)NC/C=C/[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)C=C3)O)O)O)O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C19H19N3O9/c23-11-3-6-21(7-4-11)19-17(27)16(26)14(31-19)2-1-5-20-18(28)12-8-10(22(29)30)9-13(24)15(12)25/h1-4,6-9,14,16-17,19,24-27H,5H2,(H,20,28)/b2-1+/t14-,16-,17-,19-/m1/s1

IUPAC InChI key

HVTOTCCLXQPREB-LDNIWRHMSA-N
OZZ

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

2010-10-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned