Chemical Components in the PDB

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DL4 : Summary

Code

DL4

One-letter code

X

Molecule name

(14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid
OpenEye OEToolkits 1.5.0 (2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid

Formula

C27 H42 O3

Formal charge

0

Molecular weight

414.621 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(C)CCCC(C)C2CCC1C4C(CCC12C)C3(C(=CC(=O)CC3)CC4)C
SMILES CACTVS 3.341 C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 1.5.0 CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Canonical SMILES CACTVS 3.341 C[C@H](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

IUPAC InChI

InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1

IUPAC InChI key

PSXQJZDFWDKBIP-MNVVPKPGSA-N
DL4

wwPDB Information

Atom count

72 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned