Chemical Components in the PDB

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PB1 : Summary

Code

PB1

One-letter code

X

Molecule name

3-(2-AMINOETHYL)-4-(AMINOMETHYL)HEPTANEDIOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid
OpenEye OEToolkits 1.5.0 (3R,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid

Formula

C10 H20 N2 O4

Formal charge

0

Molecular weight

232.277 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCC(CN)C(CCN)CC(=O)O
SMILES CACTVS 3.341 NCC[CH](CC(O)=O)[CH](CN)CCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CC(=O)O)C(CN)C(CCN)CC(=O)O
Canonical SMILES CACTVS 3.341 NCC[C@H](CC(O)=O)[C@@H](CN)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CC(=O)O)[C@H](CN)[C@H](CCN)CC(=O)O

IUPAC InChI

InChI=1S/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1

IUPAC InChI key

QMRGRIXXWLVLTR-HTQZYQBOSA-N
PB1

wwPDB Information

Atom count

36 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned