2LC

2-fluoro-6-[(3S)-tetrahydrofuran-3-ylamino]-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide

Created:	2013-11-26
Last modified:	2014-01-15

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2 entries where 2LC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	1
Bond Count	58
Aromatic Bond Count	11

2D diagram of 2LC

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Chemical Component Summary
Name	2-fluoro-6-[(3S)-tetrahydrofuran-3-ylamino]-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
Systematic Name (OpenEye OEToolkits)	2-fluoranyl-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide
Formula	C₂₂ H₂₆ F N₃ O₃
Molecular Weight	399.459
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C4c1c(n(cc1C)c2cc(c(c(F)c2)C(=O)N)NC3CCOC3)CC(C)(C)C4
SMILES	CACTVS	3.385	Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc(F)c(C(N)=O)c(N[CH]4CCOC4)c3
SMILES	OpenEye OEToolkits	1.7.6	Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc(c(c(c3)F)C(=O)N)NC4CCOC4
Canonical SMILES	CACTVS	3.385	Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc(F)c(C(N)=O)c(N[C@H]4CCOC4)c3
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc(c(c(c3)F)C(=O)N)N[C@H]4CCOC4
InChI	InChI	1.03	InChI=1S/C22H26FN3O3/c1-12-10-26(17-8-22(2,3)9-18(27)19(12)17)14-6-15(23)20(21(24)28)16(7-14)25-13-4-5-29-11-13/h6-7,10,13,25H,4-5,8-9,11H2,1-3H3,(H2,24,28)/t13-/m0/s1
InChIKey	InChI	1.03	GAGDTKJJVCLACJ-ZDUSSCGKSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3104858
PubChem	67495834
ChEMBL	CHEMBL3104858

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.