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Summary Geometry Related PDB entries

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Summary

Name:	3,4-dichloro-5-(5-hydroxypyridin-3-yl)-L-phenylalanine
Formula:	C14 H12 Cl2 N2 O3
Formal charge:	0
Formula weight:	327.163 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,4-dichloro-5-(5-hydroxypyridin-3-yl)-L-phenylalanine
OpenEye OEToolkits	1.9.2	(2S)-2-azanyl-3-[3,4-bis(chloranyl)-5-(5-oxidanylpyridin-3-yl)phenyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(C(O)=O)Cc1cc(Cl)c(Cl)c(c1)c2cncc(c2)O
InChI	InChI	1.03	InChI=1S/C14H12Cl2N2O3/c15-11-2-7(3-12(17)14(20)21)1-10(13(11)16)8-4-9(19)6-18-5-8/h1-2,4-6,12,19H,3,17H2,(H,20,21)/t12-/m0/s1
InChIKey	InChI	1.03	JDADEROVQGCQQJ-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](Cc1cc(Cl)c(Cl)c(c1)c2cncc(O)c2)C(O)=O
SMILES	CACTVS	3.385	N[CH](Cc1cc(Cl)c(Cl)c(c1)c2cncc(O)c2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1c(cc(c(c1c2cc(cnc2)O)Cl)Cl)C[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	1.9.2	c1c(cc(c(c1c2cc(cnc2)O)Cl)Cl)CC(C(=O)O)N

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