Chemical Components in the PDB

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K9P : Summary

Code

K9P

One-letter code

X

Molecule name

1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one

Formula

C19 H23 N O2

Formal charge

0

Molecular weight

297.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCC(=O)N1C[CH](C)c2c1cc(O)c3ccccc23
SMILES OpenEye OEToolkits 1.7.6 CCCCCC(=O)N1CC(c2c1cc(c3c2cccc3)O)C
Canonical SMILES CACTVS 3.385 CCCCCC(=O)N1C[C@@H](C)c2c1cc(O)c3ccccc23
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCC(=O)N1C[C@H](c2c1cc(c3c2cccc3)O)C

IUPAC InChI

InChI=1S/C19H23NO2/c1-3-4-5-10-18(22)20-12-13(2)19-15-9-7-6-8-14(15)17(21)11-16(19)20/h6-9,11,13,21H,3-5,10,12H2,1-2H3/t13-/m1/s1

IUPAC InChI key

RUAITRBXVQXTLB-CYBMUJFWSA-N
K9P

wwPDB Information

Atom count

45 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-11

Last modified at

2015-08-21

Status

Released

Obsoleted

Not Assigned