Chemical Components in the PDB

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FYM : Summary

Code

FYM

One-letter code

X

Molecule name

2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3-benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic acid

Systematic names

ProgramVersionName
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

Formula

C27 H28 N2 O7

Formal charge

0

Molecular weight

492.52 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1c(OC)cccc1CN(C)Cc2c(cc3OCOc3c2)C(=O)NCc4ccc(OC)cc4
SMILES CACTVS 3.385 COc1ccc(CNC(=O)c2cc3OCOc3cc2CN(C)Cc4cccc(OC)c4C(O)=O)cc1
SMILES OpenEye OEToolkits 1.9.2 CN(Cc1cccc(c1C(=O)O)OC)Cc2cc3c(cc2C(=O)NCc4ccc(cc4)OC)OCO3
Canonical SMILES CACTVS 3.385 COc1ccc(CNC(=O)c2cc3OCOc3cc2CN(C)Cc4cccc(OC)c4C(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 CN(Cc1cccc(c1C(=O)O)OC)Cc2cc3c(cc2C(=O)NCc4ccc(cc4)OC)OCO3

IUPAC InChI

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)

IUPAC InChI key

ROSKQERDRZMWLB-UHFFFAOYSA-N
FYM

wwPDB Information

Atom count

64 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-22

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned