2JL

(2S,3R)-1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid

Created:	2013-10-31
Last modified:	2014-03-12

Find Related PDB Entry
1 entries where 2JL is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	2
Bond Count	49
Aromatic Bond Count	16

2D diagram of 2JL

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2S,3R)-1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid
Systematic Name (OpenEye OEToolkits)	(2S,3R)-1-phenanthren-2-ylcarbonylpiperazine-2,3-dicarboxylic acid
Formula	C₂₁ H₁₈ N₂ O₅
Molecular Weight	378.378
Type	NON-POLYMER

Chemical Descriptors
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	IWWXIZOMXGOTPP-MSOLQXFVSA-N

Related Resource References

Resource Name	Reference
PubChem	20811874
ChEMBL	CHEMBL1950808

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.