|
9RP : Summary
Code
|
9RP
|
One-letter code
|
X
|
Molecule name
|
1-phenyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ol
|
Systematic names
|
|
Formula
|
C16 H12 N4 O
|
Formal charge
|
0
|
Molecular weight
|
276.293 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
n3(c(c(c2cc1c(ccnc1)n2)cn3)O)c4ccccc4 |
SMILES
|
CACTVS |
3.385 |
Oc1n(ncc1c2[nH]c3ccncc3c2)c4ccccc4 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)n2c(c(cn2)c3cc4cnccc4[nH]3)O |
Canonical SMILES
|
CACTVS |
3.385 |
Oc1n(ncc1c2[nH]c3ccncc3c2)c4ccccc4 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)n2c(c(cn2)c3cc4cnccc4[nH]3)O |
|
IUPAC InChI | InChI=1S/C16H12N4O/c21-16-13(10-18-20(16)12-4-2-1-3-5-12)15-8-11-9-17-7-6-14(11)19-15/h1-10,19,21H |
IUPAC InChI key | GOEIALIONKXAFO-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
33 (21 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2017-06-06
|
Last modified at
|
2017-06-16
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|