|
2JL : Summary
Code
|
2JL
|
One-letter code
|
X
|
Molecule name
|
(2S,3R)-1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid
|
Systematic names
|
|
Formula
|
C21 H18 N2 O5
|
Formal charge
|
0
|
Molecular weight
|
378.378 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(c3cc2ccc1ccccc1c2cc3)N4C(C(=O)O)C(C(=O)O)NCC4 |
SMILES
|
CACTVS |
3.385 |
OC(=O)[CH]1NCCN([CH]1C(O)=O)C(=O)c2ccc3c(ccc4ccccc34)c2 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)ccc3c2ccc(c3)C(=O)N4CCNC(C4C(=O)O)C(=O)O |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)[C@@H]1NCCN([C@@H]1C(O)=O)C(=O)c2ccc3c(ccc4ccccc34)c2 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)ccc3c2ccc(c3)C(=O)N4CCN[C@H]([C@H]4C(=O)O)C(=O)O |
|
IUPAC InChI | InChI=1S/C21H18N2O5/c24-19(23-10-9-22-17(20(25)26)18(23)21(27)28)14-7-8-16-13(11-14)6-5-12-3-1-2-4-15(12)16/h1-8,11,17-18,22H,9-10H2,(H,25,26)(H,27,28)/t17-,18+/m1/s1 |
IUPAC InChI key | IWWXIZOMXGOTPP-MSOLQXFVSA-N |
|
wwPDB Information |
Atom count
|
46 (28 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2013-10-31
|
Last modified at
|
2014-03-07
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|