6LX

N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H-chromen-2-yl)-2-methylpropyl]-4-methylbenzamide

Created:	2012-04-29
Last modified:	2014-09-12

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2 entries where 6LX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	1
Bond Count	73
Aromatic Bond Count	18

2D diagram of 6LX

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Chemical Component Summary
Name	N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H-chromen-2-yl)-2-methylpropyl]-4-methylbenzamide
Systematic Name (OpenEye OEToolkits)	N-(3-azanylpropyl)-N-[(1R)-1-[7-chloranyl-4-oxidanylidene-3-(phenylmethyl)chromen-2-yl]-2-methyl-propyl]-4-methyl-benzamide
Formula	C₃₁ H₃₃ Cl N₂ O₃
Molecular Weight	517.058
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc(cc1)C)N(CCCN)C(C=3Oc2cc(Cl)ccc2C(=O)C=3Cc4ccccc4)C(C)C
SMILES	CACTVS	3.385	CC(C)[CH](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3ccccc3)C(=O)c4ccc(Cl)cc4O2
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)C(=O)N(CCCN)C(C2=C(C(=O)c3ccc(cc3O2)Cl)Cc4ccccc4)C(C)C
Canonical SMILES	CACTVS	3.385	CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3ccccc3)C(=O)c4ccc(Cl)cc4O2
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)C(=O)N(CCCN)[C@@H](C2=C(C(=O)c3ccc(cc3O2)Cl)Cc4ccccc4)C(C)C
InChI	InChI	1.03	InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1
InChIKey	InChI	1.03	PGXYIBJJCLWJST-MUUNZHRXSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB05546
Name	SB-743921
Groups	investigational
Synonyms	SB-743921
Indication	Investigated for use/treatment in cancer/tumors (unspecified) and lymphoma (non-hodgkin's).
Categories	Acids, Carbocyclic Amides Benzene Derivatives Benzoates Benzopyrans Heterocyclic Compounds, Fused-Ring Pyrans
CAS number	618430-39-0

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2325429
PubChem	9936388
ChEMBL	CHEMBL2325429

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.