Chemical Components in the PDB

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Y2Y : Summary

Code

Y2Y

One-letter code

X

Molecule name

(3S,4R)-3-amino-4-hydroxyheptanedioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,4R)-3-amino-4-hydroxyheptanedioic acid
OpenEye OEToolkits 2.0.7 (3~{S},4~{R})-3-azanyl-4-oxidanyl-heptanedioic acid

Formula

C7 H13 N O5

Formal charge

0

Molecular weight

191.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(CC(O)=O)C(CCC(=O)O)O
SMILES CACTVS 3.385 N[CH](CC(O)=O)[CH](O)CCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(CC(=O)O)C(C(CC(=O)O)N)O
Canonical SMILES CACTVS 3.385 N[C@@H](CC(O)=O)[C@H](O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C(CC(=O)O)[C@H]([C@H](CC(=O)O)N)O

IUPAC InChI

InChI=1S/C7H13NO5/c8-4(3-7(12)13)5(9)1-2-6(10)11/h4-5,9H,1-3,8H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1

IUPAC InChI key

XBEFTDYWKMUVOR-CRCLSJGQSA-N
Y2Y

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-02

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned