|
C5W : Summary
Code
|
C5W
|
One-letter code
|
X
|
Molecule name
|
2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylic acid
|
Systematic names
|
|
Formula
|
C25 H28 N6 O4
|
Formal charge
|
0
|
Molecular weight
|
476.528 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
COc1ncc(cc1C(O)=O)c2cc3n[nH]cc3c(c2)c4oc(CN5CCN(CC5)C(C)C)cn4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)N1CCN(CC1)Cc2cnc(o2)c3cc(cc4c3c[nH]n4)c5cc(c(nc5)OC)C(=O)O |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ncc(cc1C(O)=O)c2cc3n[nH]cc3c(c2)c4oc(CN5CCN(CC5)C(C)C)cn4 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)N1CCN(CC1)Cc2cnc(o2)c3cc(cc4c3c[nH]n4)c5cc(c(nc5)OC)C(=O)O |
|
IUPAC InChI | InChI=1S/C25H28N6O4/c1-15(2)31-6-4-30(5-7-31)14-18-12-27-24(35-18)19-8-16(10-22-21(19)13-28-29-22)17-9-20(25(32)33)23(34-3)26-11-17/h8-13,15H,4-7,14H2,1-3H3,(H,28,29)(H,32,33) |
IUPAC InChI key | CPVGTJFGSVAPTE-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
63 (35 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2017-11-14
|
Last modified at
|
2017-12-15
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|