|
Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.
SXJ : Summary
Code
|
SXJ
|
One-letter code
|
X
|
Molecule name
|
(13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid
|
Systematic names
|
|
Formula
|
C31 H43 N O4
|
Formal charge
|
0
|
Molecular weight
|
493.677 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C12CCC3(C)C4(C(=CC(=O)C3C2CC(C)(C)CC1)C5(CC(C#N)=C(O)C(C5CC4)(C)C)C)C |
SMILES
|
CACTVS |
3.385 |
CC1(C)CC[C]2(CC[C]3(C)[CH]([CH]2C1)C(=O)C=C4[C]5(C)CC(=C(O)C(C)(C)[CH]5CC[C]34C)C#N)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(CC(=C(C5(C)C)O)C#N)C)C)C)C(=O)O)C |
Canonical SMILES
|
CACTVS |
3.385 |
CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]5(C)CC(=C(O)C(C)(C)[C@@H]5CC[C@@]34C)C#N)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(CC(=C(C5(C)C)O)C#N)C)C)(C)C)C(=O)O |
|
IUPAC InChI | InChI=1S/C31H43NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14,19,21,23,34H,8-13,15-16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1 |
IUPAC InChI key | YTXFWWUYCLBPKV-UQMAOPSPSA-N |
|
wwPDB Information |
Atom count
|
79 (36 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2014-04-09
|
Last modified at
|
2024-09-27
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|