|
Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.
58V : Summary
Code
|
58V
|
One-letter code
|
X
|
Molecule name
|
(2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
|
Systematic names
|
|
Formula
|
C23 H22 Cl N7 O2
|
Formal charge
|
0
|
Molecular weight
|
463.919 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c1cc(cc(c1C(N2CCOCC2)=O)Cl)Nc6c3n(c(cn3)c4cnnc4)cc(C5CC5)n6 |
SMILES
|
CACTVS |
3.385 |
Clc1cc(Nc2nc(cn3c(cnc23)c4c[nH]nc4)C5CC5)ccc1C(=O)N6CCOCC6 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1cc(c(cc1Nc2c3ncc(n3cc(n2)C4CC4)c5c[nH]nc5)Cl)C(=O)N6CCOCC6 |
Canonical SMILES
|
CACTVS |
3.385 |
Clc1cc(Nc2nc(cn3c(cnc23)c4c[nH]nc4)C5CC5)ccc1C(=O)N6CCOCC6 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1cc(c(cc1Nc2c3ncc(n3cc(n2)C4CC4)c5c[nH]nc5)Cl)C(=O)N6CCOCC6 |
|
IUPAC InChI | InChI=1S/C23H22ClN7O2/c24-18-9-16(3-4-17(18)23(32)30-5-7-33-8-6-30)28-21-22-25-12-20(15-10-26-27-11-15)31(22)13-19(29-21)14-1-2-14/h3-4,9-14H,1-2,5-8H2,(H,26,27)(H,28,29) |
IUPAC InChI key | WMGUFRGUWSBJIK-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
55 (33 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2015-08-26
|
Last modified at
|
2016-08-18
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|