Chemical Components in the PDB

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GG3 : Summary

Code

GG3

One-letter code

X

Molecule name

{1-HYDROXY-3-[METHYL(4-PHENYLBUTYL)AMINO]PROPANE-1,1-DIYL}BIS(PHOSPHONIC ACID)

Systematic names

ProgramVersionName
ACDLabs 10.04 {1-hydroxy-3-[methyl(4-phenylbutyl)amino]propane-1,1-diyl}bis(phosphonic acid)
OpenEye OEToolkits 1.5.0 [1-hydroxy-3-(methyl-(4-phenylbutyl)amino)-1-phosphono-propyl]phosphonic acid

Formula

C14 H25 N O7 P2

Formal charge

0

Molecular weight

381.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)C(O)(P(=O)(O)O)CCN(C)CCCCc1ccccc1
SMILES CACTVS 3.341 CN(CCCCc1ccccc1)CCC(O)([P](O)(O)=O)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CN(CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.341 CN(CCCCc1ccccc1)CCC(O)([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@](CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C14H25NO7P2/c1-15(11-6-5-9-13-7-3-2-4-8-13)12-10-14(16,23(17,18)19)24(20,21)22/h2-4,7-8,16H,5-6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)

IUPAC InChI key

VFLFYDXGZMGUAF-UHFFFAOYSA-N
GG3

wwPDB Information

Atom count

49 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned