|
1HE : Summary
Code
|
1HE
|
One-letter code
|
X
|
Molecule name
|
3-methylmercaptopropionate-CoA (MMPA-CoA)
|
Systematic names
|
|
Formula
|
C25 H42 N7 O17 P3 S2
|
Formal charge
|
0
|
Molecular weight
|
869.689 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCSC |
SMILES
|
CACTVS |
3.370 |
CSCCC(=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 |
1.7.6 |
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCSC)O |
Canonical SMILES
|
CACTVS |
3.370 |
CSCCC(=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 |
1.7.6 |
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCSC)O |
|
IUPAC InChI | InChI=1S/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1 |
IUPAC InChI key | SIEFLYWJLBNLAM-CITAKDKDSA-N |
|
wwPDB Information |
Atom count
|
96 (54 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2013-02-05
|
Last modified at
|
2013-05-31
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|