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Summary Geometry Related PDB entries

RDE

Summary

Name:	2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DIHYDROXYBENZOATE
Formula:	C18 H20 Cl N O7
Formal charge:	0
Formula weight:	397.807 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-(3-amino-2,5,6-trimethoxyphenyl)ethyl 5-chloro-2,4-dihydroxybenzoate
OpenEye OEToolkits	1.5.0	2-(3-amino-2,5,6-trimethoxy-phenyl)ethyl 5-chloro-2,4-dihydroxy-benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cc(c(O)cc1O)C(=O)OCCc2c(OC)c(N)cc(OC)c2OC
SMILES_CANONICAL	CACTVS	3.341	COc1cc(N)c(OC)c(CCOC(=O)c2cc(Cl)c(O)cc2O)c1OC
SMILES	CACTVS	3.341	COc1cc(N)c(OC)c(CCOC(=O)c2cc(Cl)c(O)cc2O)c1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1cc(c(c(c1OC)CCOC(=O)c2cc(c(cc2O)O)Cl)OC)N
SMILES	OpenEye OEToolkits	1.5.0	COc1cc(c(c(c1OC)CCOC(=O)c2cc(c(cc2O)O)Cl)OC)N
InChI	InChI	1.03	InChI=1S/C18H20ClNO7/c1-24-15-7-12(20)16(25-2)9(17(15)26-3)4-5-27-18(23)10-6-11(19)14(22)8-13(10)21/h6-8,21-22H,4-5,20H2,1-3H3
InChIKey	InChI	1.03	DFYGLJKFZQGYPA-UHFFFAOYSA-N

227111

PDB entries from 2024-11-06

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