Chemical Components in the PDB

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1CA : Summary

Code

1CA

One-letter code

X

Molecule name

DESOXYCORTICOSTERONE

Synonyms

4-PREGNEN-21-OL-3,20-DIONE
DOC
21-HYDROXYPROGESTERONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (14beta)-21-hydroxypregn-4-ene-3,20-dione
OpenEye OEToolkits 1.5.0 (8S,9S,10R,13S,14S,17S)-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Formula

C21 H30 O3

Formal charge

0

Molecular weight

330.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4C=C2C(C1CCC3(C(C(=O)CO)CCC3C1CC2)C)(C)CC4
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C

IUPAC InChI

InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1

IUPAC InChI key

ZESRJSPZRDMNHY-YFWFAHHUSA-N
1CA

wwPDB Information

Atom count

54 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-01-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned