Chemical Components in the PDB

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LUH : Summary

Code

LUH

One-letter code

X

Molecule name

[4-[(~{Z})-[(2~{S},5~{S})-5-(azanyloxymethyl)-3,6-bis(oxidanylidene)piperazin-2-yl]methoxyiminomethyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [4-[(~{Z})-[(2~{S},5~{S})-5-(azanyloxymethyl)-3,6-bis(oxidanylidene)piperazin-2-yl]methoxyiminomethyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

Formula

C14 H20 N5 O9 P

Formal charge

0

Molecular weight

433.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C=NOC[CH]2NC(=O)[CH](CON)NC2=O)c1O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)C=NOCC2C(=O)NC(C(=O)N2)CON)O
Canonical SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(\C=N/OC[C@@H]2NC(=O)[C@H](CON)NC2=O)c1O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N\OC[C@H]2C(=O)N[C@H](C(=O)N2)CON)O

IUPAC InChI

InChI=1S/C14H20N5O9P/c1-7-12(20)9(8(2-16-7)4-28-29(23,24)25)3-17-27-6-11-14(22)18-10(5-26-15)13(21)19-11/h2-3,10-11,20H,4-6,15H2,1H3,(H,18,22)(H,19,21)(H2,23,24,25)/b17-3-/t10-,11-/m0/s1

IUPAC InChI key

HNXGFDLEQUEUAT-GAIAKETDSA-N
LUH

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-06

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned