Chemical Components in the PDB

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PUW : Summary

Code

PUW

One-letter code

X

Molecule name

N-(PHOSPHONOACETYL)-PUTRESCINE

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-[(4-aminobutyl)amino]-2-oxoethyl}phosphonic acid
OpenEye OEToolkits 1.7.6 [2-(4-azanylbutylamino)-2-oxidanylidene-ethyl]phosphonic acid

Formula

C6 H15 N2 O4 P

Formal charge

0

Molecular weight

210.168 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCCCN)CP(=O)(O)O
SMILES CACTVS 3.370 NCCCCNC(=O)C[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(CCNC(=O)CP(=O)(O)O)CN
Canonical SMILES CACTVS 3.370 NCCCCNC(=O)C[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(CCNC(=O)CP(=O)(O)O)CN

IUPAC InChI

InChI=1S/C6H15N2O4P/c7-3-1-2-4-8-6(9)5-13(10,11)12/h1-5,7H2,(H,8,9)(H2,10,11,12)

IUPAC InChI key

VJPDOEGJBRLVCO-UHFFFAOYSA-N
PUW

wwPDB Information

Atom count

28 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-21

Last modified at

2014-05-22

Status

Released

Obsoleted

Not Assigned