Chemical Components in the PDB

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FGH : Summary

Code

FGH

One-letter code

X

Molecule name

2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one
OpenEye OEToolkits 1.7.6 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxidanylidene-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one

Formula

C27 H35 N3 O2

Formal charge

0

Molecular weight

433.586 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C5NCCc4cc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc(c45)CC(C)C
SMILES CACTVS 3.385 CC(C)Cc1cc(cc2CCNC(=O)c12)n3c4CN(C)CCc4c5C(=O)CC(C)(C)Cc35
SMILES OpenEye OEToolkits 1.7.6 CC(C)Cc1cc(cc2c1C(=O)NCC2)n3c4c(c5c3CN(CC5)C)C(=O)CC(C4)(C)C
Canonical SMILES CACTVS 3.385 CC(C)Cc1cc(cc2CCNC(=O)c12)n3c4CN(C)CCc4c5C(=O)CC(C)(C)Cc35
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)Cc1cc(cc2c1C(=O)NCC2)n3c4c(c5c3CN(CC5)C)C(=O)CC(C4)(C)C

IUPAC InChI

InChI=1S/C27H35N3O2/c1-16(2)10-18-12-19(11-17-6-8-28-26(32)24(17)18)30-21-13-27(3,4)14-23(31)25(21)20-7-9-29(5)15-22(20)30/h11-12,16H,6-10,13-15H2,1-5H3,(H,28,32)

IUPAC InChI key

JEHITPSPEWPKHP-UHFFFAOYSA-N
FGH

wwPDB Information

Atom count

67 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-07

Last modified at

2014-04-04

Status

Released

Obsoleted

Not Assigned