Chemical Components in the PDB

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FIT : Summary

Code

FIT

One-letter code

X

Molecule name

(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-tert-butyl-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide

Synonyms

FINASTERIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-tert-butyl-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide
OpenEye OEToolkits 1.5.0 (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

Formula

C23 H36 N2 O2

Formal charge

0

Molecular weight

372.544 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C)(C)C)C2C1(CCC3C(C1CC2)CCC4NC(=O)C=CC34C)C
SMILES CACTVS 3.341 CC(C)(C)NC(=O)[CH]1CC[CH]2[CH]3CC[CH]4NC(=O)C=C[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(C=CC(=O)N4)C
Canonical SMILES CACTVS 3.341 CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C

IUPAC InChI

InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1

IUPAC InChI key

DBEPLOCGEIEOCV-WSBQPABSSA-N
FIT

wwPDB Information

Atom count

63 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-11

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned