1NX

2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

Created:	2012-12-06
Last modified:	2014-09-05

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1 entries where 1NX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	2
Bond Count	60
Aromatic Bond Count	16

2D diagram of 1NX

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Chemical Component Summary
Name	2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
Systematic Name (OpenEye OEToolkits)	2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
Formula	C₂₃ H₂₅ N₅ O₃
Molecular Weight	419.476
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC5c4cc(Oc1nc2c(nc1)ncc2C(=O)NC(C)C3CC3)ccc4CC5)C
SMILES	CACTVS	3.385	C[CH](NC(=O)c1c[nH]c2ncc(Oc3ccc4CC[CH](NC(C)=O)c4c3)nc12)C5CC5
SMILES	OpenEye OEToolkits	1.9.2	CC(C1CC1)NC(=O)c2c[nH]c3c2nc(cn3)Oc4ccc5c(c4)C(CC5)NC(=O)C
Canonical SMILES	CACTVS	3.385	C[C@H](NC(=O)c1c[nH]c2ncc(Oc3ccc4CC[C@@H](NC(C)=O)c4c3)nc12)C5CC5
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@@H](C1CC1)NC(=O)c2c[nH]c3c2nc(cn3)Oc4ccc5c(c4)[C@@H](CC5)NC(=O)C
InChI	InChI	1.03	InChI=1S/C23H25N5O3/c1-12(14-3-4-14)26-23(30)18-10-24-22-21(18)28-20(11-25-22)31-16-7-5-15-6-8-19(17(15)9-16)27-13(2)29/h5,7,9-12,14,19H,3-4,6,8H2,1-2H3,(H,24,25)(H,26,30)(H,27,29)/t12-,19+/m0/s1
InChIKey	InChI	1.03	ZLMYXZMBDPHCEG-HXPMCKFVSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2376436
PubChem	67008828
ChEMBL	CHEMBL2376436

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.