Chemical Components in the PDB

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5D5 : Summary

Code

5D5

One-letter code

X

Molecule name

2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
OpenEye OEToolkits 1.9.2 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

Formula

C26 H45 N O6 S

Formal charge

0

Molecular weight

499.704 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C4(C(CC(C1)O)CC(O)C3C2C(C(C(CCC(=O)NCCS(=O)(O)=O)C)CC2)(C)CCC34)C
SMILES CACTVS 3.385 C[CH](CCC(=O)NCC[S](O)(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 1.9.2 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Canonical SMILES CACTVS 3.385 C[C@H](CCC(=O)NCC[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

IUPAC InChI

InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1

IUPAC InChI key

BHTRKEVKTKCXOH-LBSADWJPSA-N
5D5

wwPDB Information

Atom count

79 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-08

Last modified at

2016-04-08

Status

Released

Obsoleted

Not Assigned