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Summary Geometry Related PDB entries

FYM

Summary

Name:	2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3-benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic acid
Formula:	C27 H28 N2 O7
Formal charge:	0
Formula weight:	492.52 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-methoxy-6-{[({6-[(4-methoxybenzyl)carbamoyl]-1,3-benzodioxol-5-yl}methyl)(methyl)amino]methyl}benzoic acid
OpenEye OEToolkits	1.9.2	2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3-benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1c(OC)cccc1CN(C)Cc2c(cc3OCOc3c2)C(=O)NCc4ccc(OC)cc4
InChI	InChI	1.03	InChI=1S/C27H28N2O7/c1-29(14-18-5-4-6-22(34-3)25(18)27(31)32)15-19-11-23-24(36-16-35-23)12-21(19)26(30)28-13-17-7-9-20(33-2)10-8-17/h4-12H,13-16H2,1-3H3,(H,28,30)(H,31,32)
InChIKey	InChI	1.03	ROSKQERDRZMWLB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CNC(=O)c2cc3OCOc3cc2CN(C)Cc4cccc(OC)c4C(O)=O)cc1
SMILES	CACTVS	3.385	COc1ccc(CNC(=O)c2cc3OCOc3cc2CN(C)Cc4cccc(OC)c4C(O)=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN(Cc1cccc(c1C(=O)O)OC)Cc2cc3c(cc2C(=O)NCc4ccc(cc4)OC)OCO3
SMILES	OpenEye OEToolkits	1.9.2	CN(Cc1cccc(c1C(=O)O)OC)Cc2cc3c(cc2C(=O)NCc4ccc(cc4)OC)OCO3

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