0LK

N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide

Created:	2012-02-17
Last modified:	2012-04-16

Find Related PDB Entry
1 entries where 0LK 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	44
Chiral Atom Count	2
Bond Count	46
Aromatic Bond Count	12

2D diagram of 0LK

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
Systematic Name (OpenEye OEToolkits)	N'-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
Formula	C₁₈ H₁₇ Cl F N₅ O₂
Molecular Weight	389.811
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3NC(=[N@H])N
SMILES	CACTVS	3.370	NC(=N)N[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)NC(=N)N
Canonical SMILES	CACTVS	3.370	NC(=N)N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3
Canonical SMILES	OpenEye OEToolkits	1.7.6	[H]/N=C(\N)/N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl
InChI	InChI	1.03	InChI=1S/C18H17ClFN5O2/c19-12-6-5-10(8-13(12)20)23-16(26)17(27)25-15-11-4-2-1-3-9(11)7-14(15)24-18(21)22/h1-6,8,14-15H,7H2,(H,23,26)(H,25,27)(H4,21,22,24)/t14-,15-/m0/s1
InChIKey	InChI	1.03	ICNIHLCRBSFIFO-GJZGRUSLSA-N

Related Resource References

Resource Name	Reference
PubChem	56951874
ChEMBL	CHEMBL2219813

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.