|
J6Q : Summary
Code
|
J6Q
|
One-letter code
|
X
|
Molecule name
|
(3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
|
Systematic names
|
|
Formula
|
C17 H16 Cl N3 O2
|
Formal charge
|
0
|
Molecular weight
|
329.781 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)c(C)c3 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1cc(ccc1Cl)C(CC(=O)O)c2ccc3c(c2)nnn3C |
Canonical SMILES
|
CACTVS |
3.385 |
Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3ccc(Cl)c(C)c3 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1cc(ccc1Cl)[C@H](CC(=O)O)c2ccc3c(c2)nnn3C |
|
IUPAC InChI | InChI=1S/C17H16ClN3O2/c1-10-7-11(3-5-14(10)18)13(9-17(22)23)12-4-6-16-15(8-12)19-20-21(16)2/h3-8,13H,9H2,1-2H3,(H,22,23)/t13-/m0/s1 |
IUPAC InChI key | KAYDCNXQTQFWMU-ZDUSSCGKSA-N |
|
wwPDB Information |
Atom count
|
39 (23 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2019-02-08
|
Last modified at
|
2019-04-19
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|