Chemical Components in the PDB

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WAV : Summary

Code

WAV

One-letter code

X

Molecule name

(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[2-(2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethoxy)ethyl]amino}cyclohexane-1,2,3,4-tetrol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[2-(2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethoxy)ethyl]amino}cyclohexane-1,2,3,4-tetrol
OpenEye OEToolkits 2.0.7 (1~{S},2~{S},3~{R},4~{S},5~{S})-5-[2-[2-[[4-(2-azanylhydrazinyl)-2-nitro-phenyl]amino]ethoxy]ethylamino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

Formula

C17 H30 N6 O8

Formal charge

0

Molecular weight

446.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(CCOCCNc1ccc(cc1[N+]([O-])=O)NNN)C2C(C(O)C(C(CO)(C2)O)O)O
SMILES CACTVS 3.385 NNNc1ccc(NCCOCCN[CH]2C[C](O)(CO)[CH](O)[CH](O)[CH]2O)c(c1)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1NNN)[N+](=O)[O-])NCCOCCNC2CC(C(C(C2O)O)O)(CO)O
Canonical SMILES CACTVS 3.385 NNNc1ccc(NCCOCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c(c1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1NNN)[N+](=O)[O-])NCCOCCN[C@H]2C[C@@]([C@H]([C@@H]([C@H]2O)O)O)(CO)O

IUPAC InChI

InChI=1S/C17H30N6O8/c18-22-21-10-1-2-11(13(7-10)23(29)30)19-3-5-31-6-4-20-12-8-17(28,9-24)16(27)15(26)14(12)25/h1-2,7,12,14-16,19-22,24-28H,3-6,8-9,18H2/t12-,14-,15+,16-,17-/m0/s1

IUPAC InChI key

DYANQIPKBSETSL-RKOFLFEYSA-N
WAV

wwPDB Information

Atom count

61 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-05

Last modified at

2021-10-01

Status

Released

Obsoleted

Not Assigned