Chemical Components in the PDB

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1O6 : Summary

Code

1O6

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C24 H29 N O4

Formal charge

0

Molecular weight

395.491 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N(c2ccc(Oc1ccccc1)cc2C(=O)O)C(C)C)C3CCC(C)CC3
SMILES CACTVS 3.370 CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2ccc(Oc3ccccc3)cc2C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3)C(C)C
Canonical SMILES CACTVS 3.370 CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2ccc(Oc3ccccc3)cc2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3)C(C)C

IUPAC InChI

InChI=1S/C24H29NO4/c1-16(2)25(23(26)18-11-9-17(3)10-12-18)22-14-13-20(15-21(22)24(27)28)29-19-7-5-4-6-8-19/h4-8,13-18H,9-12H2,1-3H3,(H,27,28)/t17-,18-

IUPAC InChI key

ICLINNCKFPTXOX-IYARVYRRSA-N
1O6

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-08

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned