Chemical Components in the PDB

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HC2 : Summary

Code

HC2

One-letter code

X

Molecule name

20-HYDROXYCHOLESTEROL

Systematic names

ProgramVersionName
ACDLabs 10.04 (3beta,14beta,17alpha,20R)-cholest-5-ene-3,20-diol
OpenEye OEToolkits 1.5.0 (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Formula

C27 H46 O2

Formal charge

0

Molecular weight

402.653 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)(C)CCCC(C)C
SMILES CACTVS 3.341 CC(C)CCC[C](C)(O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 1.5.0 CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
Canonical SMILES CACTVS 3.341 CC(C)CCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)CCC[C@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O

IUPAC InChI

InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1

IUPAC InChI key

MCKLJFJEQRYRQT-MGNSQDQZSA-N
HC2

wwPDB Information

Atom count

75 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-05-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned