Chemical Components in the PDB

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4E5 : Summary

Code

4E5

One-letter code

X

Molecule name

(3R)-3-(3-carboxy-5-hydroxyphenyl)-L-proline

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-(3-carboxy-5-hydroxyphenyl)-L-proline
OpenEye OEToolkits 1.9.2 (2S,3R)-3-(3-carboxy-5-oxidanyl-phenyl)pyrrolidine-2-carboxylic acid

Formula

C12 H13 N O5

Formal charge

0

Molecular weight

251.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1C(C(O)=O)C(CC1)c2cc(cc(c2)O)C(O)=O
SMILES CACTVS 3.385 OC(=O)[CH]1NCC[CH]1c2cc(O)cc(c2)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 c1c(cc(cc1C(=O)O)O)C2CCNC2C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1NCC[C@@H]1c2cc(O)cc(c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1c(cc(cc1C(=O)O)O)[C@H]2CCN[C@@H]2C(=O)O

IUPAC InChI

InChI=1S/C12H13NO5/c14-8-4-6(3-7(5-8)11(15)16)9-1-2-13-10(9)12(17)18/h3-5,9-10,13-14H,1-2H2,(H,15,16)(H,17,18)/t9-,10+/m1/s1

IUPAC InChI key

RMJSXKKIOKMPOU-ZJUUUORDSA-N
4E5

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-06

Last modified at

2015-07-31

Status

Released

Obsoleted

Not Assigned