Chemical Components in the PDB

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3H9 : Summary

Code

3H9

One-letter code

X

Molecule name

(S)-3-Hydroxyhexanoyl-CoA

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.2 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-2,2-dimethyl-3-oxidanyl-4-[[3-[2-[(3S)-3-oxidanylhexanoyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-4-oxidanylidene-butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] phosphate

Formula

C27 H42 N7 O18 P3 S

Formal charge

-4

Molecular weight

877.645 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 CCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.7.2 CCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)([O-])[O-])O)O
Canonical SMILES CACTVS 3.370 CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.7.2 CCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)([O-])[O-])O)O

IUPAC InChI

InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,16+,20+,21+,22-,26+/m0/s1

IUPAC InChI key

VAAHKRMGOFIORX-IKTBLOROSA-J
3H9

wwPDB Information

Atom count

98 (56 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-29

Last modified at

2012-08-03

Status

Released

Obsoleted

Not Assigned