Chemical Components in the PDB

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C6H : Summary

Code

C6H

One-letter code

X

Molecule name

1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one

Synonyms

MR28926

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one

Formula

C24 H33 Cl N2 O2

Formal charge

0

Molecular weight

416.984 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1c(cc(Cl)c2[nH]ccc12)C(=O)CCC3CCN(CC3)CC4CCCCC4
SMILES OpenEye OEToolkits 2.0.6 COc1c2cc[nH]c2c(cc1C(=O)CCC3CCN(CC3)CC4CCCCC4)Cl
Canonical SMILES CACTVS 3.385 COc1c(cc(Cl)c2[nH]ccc12)C(=O)CCC3CCN(CC3)CC4CCCCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1c2cc[nH]c2c(cc1C(=O)CCC3CCN(CC3)CC4CCCCC4)Cl

IUPAC InChI

InChI=1S/C24H33ClN2O2/c1-29-24-19-9-12-26-23(19)21(25)15-20(24)22(28)8-7-17-10-13-27(14-11-17)16-18-5-3-2-4-6-18/h9,12,15,17-18,26H,2-8,10-11,13-14,16H2,1H3

IUPAC InChI key

DUUYHLUSDHATNS-UHFFFAOYSA-N
C6H

wwPDB Information

Atom count

62 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned