Chemical Components in the PDB

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ATE : Summary

Code

ATE

One-letter code

X

Molecule name

16,17-ANDROSTENE-3-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 (3beta,5alpha)-androst-16-en-3-ol
OpenEye OEToolkits 1.5.0 (3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Formula

C19 H30 O

Formal charge

0

Molecular weight

274.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC4CCC3(C2C(C1C(C=CC1)(CC2)C)CCC3C4)C
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)CC[C]34C)[CH]1CC=C2
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3C(C1CC=C2)CCC4C3(CCC(C4)O)C
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC=C2
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C

IUPAC InChI

InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1

IUPAC InChI key

KRVXMNNRSSQZJP-PHFHYRSDSA-N
ATE

wwPDB Information

Atom count

50 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned