C2N

3-chloro-D-alanine

Created:	2004-08-30
Last modified:	2021-03-01

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1 entries where C2N is found as a standalone ligand1 entries where C2N is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	13
Chiral Atom Count	1
Bond Count	12
Aromatic Bond Count	0

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Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-chloro-D-alanine
Synonyms	3-CHLOROALANINATE
Systematic Name (OpenEye OEToolkits)	(2S)-2-azanyl-3-chloranyl-propanoic acid
Formula	C₃ H₆ Cl N O₂
Molecular Weight	123.538
Type	D-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	ClCC(N)C(=O)O
SMILES	CACTVS	3.370	N[CH](CCl)C(O)=O
SMILES	OpenEye OEToolkits	1.7.2	C(C(C(=O)O)N)Cl
Canonical SMILES	CACTVS	3.370	N[C@H](CCl)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.2	C([C@H](C(=O)O)N)Cl
InChI	InChI	1.03	InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1
InChIKey	InChI	1.03	ASBJGPTTYPEMLP-UWTATZPHSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB01735
Name	3-Chloroalaninate
Groups	experimental
Synonyms	3-Chloroalaninate

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
1-aminocyclopropane-1-carboxylate deaminase	MNLQRFPRYPLTFGPTPIQPLARLSKHLGGKVHLYAKREDCNSGLAFGGN...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682