0TX

(4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine

Created:	2012-06-12
Last modified:	2013-03-13

Find Related PDB Entry
2 entries where 0TX 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	48
Chiral Atom Count	1
Bond Count	49
Aromatic Bond Count	11

2D diagram of 0TX

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine
Systematic Name (OpenEye OEToolkits)	(4S)-N4-(7-chloranylquinolin-4-yl)-N1,N1-diethyl-pentane-1,4-diamine
Formula	C₁₈ H₂₆ Cl N₃
Molecular Weight	319.872
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc2nccc(c2cc1)NC(C)CCCN(CC)CC
SMILES	CACTVS	3.370	CCN(CC)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12
SMILES	OpenEye OEToolkits	1.7.6	CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl
Canonical SMILES	CACTVS	3.370	CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCN(CC)CCC[C@H](C)Nc1ccnc2c1ccc(c2)Cl
InChI	InChI	1.03	InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKey	InChI	1.03	WHTVZRBIWZFKQO-AWEZNQCLSA-N

Related Resource References

Resource Name	Reference
PubChem	639540
ChEMBL	CHEMBL250447
ChEBI	CHEBI:39254

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.