Chemical Components in the PDB

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A6S : Summary

Code

A6S

One-letter code

X

Molecule name

1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine
OpenEye OEToolkits 2.0.6 ~{N}-(cyclohexylmethyl)-1-[6-fluoranyl-1-[2-(3-methoxyphenyl)pyridin-4-yl]indol-3-yl]methanamine

Formula

C28 H30 F N3 O

Formal charge

0

Molecular weight

443.556 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(F)cc4c1c(cn4c3ccnc(c2cccc(OC)c2)c3)CNCC5CCCCC5
SMILES CACTVS 3.385 COc1cccc(c1)c2cc(ccn2)n3cc(CNCC4CCCCC4)c5ccc(F)cc35
SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1)c2cc(ccn2)n3cc(c4c3cc(cc4)F)CNCC5CCCCC5
Canonical SMILES CACTVS 3.385 COc1cccc(c1)c2cc(ccn2)n3cc(CNCC4CCCCC4)c5ccc(F)cc35
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1)c2cc(ccn2)n3cc(c4c3cc(cc4)F)CNCC5CCCCC5

IUPAC InChI

InChI=1S/C28H30FN3O/c1-33-25-9-5-8-21(14-25)27-16-24(12-13-31-27)32-19-22(26-11-10-23(29)15-28(26)32)18-30-17-20-6-3-2-4-7-20/h5,8-16,19-20,30H,2-4,6-7,17-18H2,1H3

IUPAC InChI key

MDKNOMUATKMYAA-UHFFFAOYSA-N
A6S

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

2017-07-07

Last modified at

2017-08-11

Status

Released

Obsoleted

Not Assigned