Chemical Components in the PDB

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CMF : Summary

Code

CMF

One-letter code

X

Molecule name

3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid
OpenEye OEToolkits 1.5.0 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxo-ethyl)-2-phenyl-indole-6-carboxylic acid

Formula

C27 H30 N2 O4

Formal charge

0

Molecular weight

446.538 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1CCOCC1)Cn4c2cc(C(=O)O)ccc2c(c4c3ccccc3)C5CCCCC5
SMILES CACTVS 3.341 OC(=O)c1ccc2c(c1)n(CC(=O)N3CCOCC3)c(c4ccccc4)c2C5CCCCC5
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2c(c3ccc(cc3n2CC(=O)N4CCOCC4)C(=O)O)C5CCCCC5
Canonical SMILES CACTVS 3.341 OC(=O)c1ccc2c(c1)n(CC(=O)N3CCOCC3)c(c4ccccc4)c2C5CCCCC5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2c(c3ccc(cc3n2CC(=O)N4CCOCC4)C(=O)O)C5CCCCC5

IUPAC InChI

InChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)

IUPAC InChI key

ZKEZEXYKYHYIMQ-UHFFFAOYSA-N
CMF

wwPDB Information

Atom count

63 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-05-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned