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Summary Geometry Related PDB entries

JBG

Summary

Name:	N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzene-1-carbonyl}-L-phenylalanine
Formula:	C23 H27 Cl2 N3 O5
Formal charge:	0
Formula weight:	496.384 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzene-1-carbonyl}-L-phenylalanine
OpenEye OEToolkits	2.0.6	(2~{S})-2-[[3,5-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-oxidanyl-phenyl]carbonylamino]-3-phenyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CN(CCN1C)CCOc3c(cc(C(=O)NC(Cc2ccccc2)C(O)=O)c(O)c3Cl)Cl
InChI	InChI	1.03	InChI=1S/C23H27Cl2N3O5/c1-27-7-9-28(10-8-27)11-12-33-21-17(24)14-16(20(29)19(21)25)22(30)26-18(23(31)32)13-15-5-3-2-4-6-15/h2-6,14,18,29H,7-13H2,1H3,(H,26,30)(H,31,32)/t18-/m0/s1
InChIKey	InChI	1.03	XEBIFCYTYHBFTB-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CCOc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(O)=O)c(O)c2Cl)CC1
SMILES	CACTVS	3.385	CN1CCN(CCOc2c(Cl)cc(C(=O)N[CH](Cc3ccccc3)C(O)=O)c(O)c2Cl)CC1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN1CCN(CC1)CCOc2c(cc(c(c2Cl)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)Cl
SMILES	OpenEye OEToolkits	2.0.6	CN1CCN(CC1)CCOc2c(cc(c(c2Cl)O)C(=O)NC(Cc3ccccc3)C(=O)O)Cl

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