4CS

(4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID

Created:	2007-06-15
Last modified:	2021-03-01

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7 entries where 4CS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	20
Chiral Atom Count	1
Bond Count	20
Aromatic Bond Count	0

2D diagram of 4CS

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Chemical Component Summary
Name	(4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID
Synonyms	ECTOINE
Systematic Name (OpenEye OEToolkits)	(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
Formula	C₆ H₁₀ N₂ O₂
Molecular Weight	142.156
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C1N=C(NCC1)C
SMILES	CACTVS	3.341	CC1=N[CH](CCN1)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC1=NC(CCN1)C(=O)O
Canonical SMILES	CACTVS	3.341	CC1=N[C@@H](CCN1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1=N[C@@H](CCN1)C(=O)O
InChI	InChI	1.03	InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
InChIKey	InChI	1.03	WQXNXVUDBPYKBA-YFKPBYRVSA-N

Related Resource References

Resource Name	Reference
PubChem	6993223, 126041, 137208342
ChEMBL	CHEMBL1230264
ChEBI	CHEBI:58515, CHEBI:27592
CCDC/CSD	CUCSEB01, CUCSEB, CUDSEC

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.