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Summary Geometry Related PDB entries

RDA

Summary

Name:	METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE
Formula:	C18 H18 Cl N O8
Formal charge:	0
Formula weight:	411.79 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	methyl 3-chloro-2-{3-[(2,5-dihydroxy-4-methoxyphenyl)amino]-3-oxopropyl}-4,6-dihydroxybenzoate
OpenEye OEToolkits	1.5.0	methyl 3-chloro-2-[3-[(2,5-dihydroxy-4-methoxy-phenyl)amino]-3-oxo-propyl]-4,6-dihydroxy-benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1c(c(c(O)cc1O)C(=O)OC)CCC(=O)Nc2cc(O)c(OC)cc2O
SMILES_CANONICAL	CACTVS	3.341	COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc2cc(O)c(OC)cc2O
SMILES	CACTVS	3.341	COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc2cc(O)c(OC)cc2O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1cc(c(cc1O)NC(=O)CCc2c(c(cc(c2Cl)O)O)C(=O)OC)O
SMILES	OpenEye OEToolkits	1.5.0	COc1cc(c(cc1O)NC(=O)CCc2c(c(cc(c2Cl)O)O)C(=O)OC)O
InChI	InChI	1.03	InChI=1S/C18H18ClNO8/c1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19/h5-7,21-24H,3-4H2,1-2H3,(H,20,25)
InChIKey	InChI	1.03	GUVWEHNRWHNDRF-UHFFFAOYSA-N

223532

数据于2024-08-07公开中

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