Chemical Components in the PDB

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1M9 : Summary

Code

1M9

One-letter code

X

Molecule name

2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid
OpenEye OEToolkits 1.7.6 2-[(4-methylcyclohexyl)carbonyl-propan-2-yl-amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid

Formula

C25 H28 F3 N O4

Formal charge

0

Molecular weight

463.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N(c2ccc(Oc1ccccc1C(F)(F)F)cc2C(=O)O)C(C)C)C3CCC(C)CC3
SMILES CACTVS 3.370 CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3C(F)(F)F)C(C)C
Canonical SMILES CACTVS 3.370 CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3C(F)(F)F)C(C)C

IUPAC InChI

InChI=1S/C25H28F3NO4/c1-15(2)29(23(30)17-10-8-16(3)9-11-17)21-13-12-18(14-19(21)24(31)32)33-22-7-5-4-6-20(22)25(26,27)28/h4-7,12-17H,8-11H2,1-3H3,(H,31,32)/t16-,17-

IUPAC InChI key

ZPYBKNRAVNWEQX-QAQDUYKDSA-N
1M9

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-26

Last modified at

2013-06-07

Status

Released

Obsoleted

Not Assigned