Chemical Components in the PDB

pdbe.org/chem
spacer

UHH : Summary

Code

UHH

One-letter code

X

Molecule name

(3ALPHA,5ALPHA,7ALPHA,8ALPHA,12ALPHA,14BETA,17ALPHA)-3,7,12-TRIHYDROXYCHOL-1-EN-24-AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3alpha,5alpha,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxychol-1-en-24-amide
OpenEye OEToolkits 1.5.0 (4R)-4-[(3S,5S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanamide

Formula

C24 H39 N O4

Formal charge

0

Molecular weight

405.571 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)CCC(C3CCC2C1C(O)CC4CC(O)C=CC4(C)C1CC(O)C23C)C
SMILES CACTVS 3.341 C[CH](CCC(N)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)C=C[C]4(C)[CH]3C[CH](O)[C]12C
SMILES OpenEye OEToolkits 1.5.0 CC(CCC(=O)N)C1CCC2C1(C(CC3C2C(CC4C3(C=CC(C4)O)C)O)O)C
Canonical SMILES CACTVS 3.341 C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](CCC(=O)N)C1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(C=C[C@H](C4)O)C)O)O)C

IUPAC InChI

InChI=1S/C24H39NO4/c1-13(4-7-21(25)29)16-5-6-17-22-18(12-20(28)24(16,17)3)23(2)9-8-15(26)10-14(23)11-19(22)27/h8-9,13-20,22,26-28H,4-7,10-12H2,1-3H3,(H2,25,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

IUPAC InChI key

FMNKZHQYXMWDCG-OELDTZBJSA-N
UHH

wwPDB Information

Atom count

68 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-01-19

Last modified at

2018-05-11

Status

Released

Obsoleted

Not Assigned