4E5

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

Created:	2015-03-06
Last modified:	2015-08-05

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1 entries where 4E5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	2
Bond Count	32
Aromatic Bond Count	6

2D diagram of 4E5

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Chemical Component Summary
Name	(3R)-3-(3-carboxy-5-hydroxyphenyl)-L-proline
Systematic Name (OpenEye OEToolkits)	(2S,3R)-3-(3-carboxy-5-oxidanyl-phenyl)pyrrolidine-2-carboxylic acid
Formula	C₁₂ H₁₃ N O₅
Molecular Weight	251.235
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	RMJSXKKIOKMPOU-ZJUUUORDSA-N

Related Resource References

Resource Name	Reference
PubChem	78320621

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.