R2Y

N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide

Created:	2020-01-28
Last modified:	2020-05-06

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1 entries where R2Y is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	73
Chiral Atom Count	2
Bond Count	76
Aromatic Bond Count	11

2D diagram of R2Y

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Chemical Component Summary
Name	N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-~{N}-[(1-azanylisoquinolin-6-yl)methyl]-1-[(2~{R})-2-(cyclohexylamino)-4-methyl-pentanoyl]-4,4-bis(fluoranyl)pyrrolidine-2-carboxamide
Formula	C₂₇ H₃₇ F₂ N₅ O₂
Molecular Weight	501.612
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cnc(c2ccc(cc12)CNC(=O)C3CC(CN3C(=O)C(NC4CCCCC4)CC(C)C)(F)F)N
SMILES	CACTVS	3.385	CC(C)C[CH](NC1CCCCC1)C(=O)N2CC(F)(F)C[CH]2C(=O)NCc3ccc4c(N)nccc4c3
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC(C(=O)N1CC(CC1C(=O)NCc2ccc3c(c2)ccnc3N)(F)F)NC4CCCCC4
Canonical SMILES	CACTVS	3.385	CC(C)C[C@@H](NC1CCCCC1)C(=O)N2CC(F)(F)C[C@H]2C(=O)NCc3ccc4c(N)nccc4c3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)C[C@H](C(=O)N1CC(C[C@H]1C(=O)NCc2ccc3c(c2)ccnc3N)(F)F)NC4CCCCC4
InChI	InChI	1.03	InChI=1S/C27H37F2N5O2/c1-17(2)12-22(33-20-6-4-3-5-7-20)26(36)34-16-27(28,29)14-23(34)25(35)32-15-18-8-9-21-19(13-18)10-11-31-24(21)30/h8-11,13,17,20,22-23,33H,3-7,12,14-16H2,1-2H3,(H2,30,31)(H,32,35)/t22-,23+/m1/s1
InChIKey	InChI	1.03	COYOMWYNPNKVLE-PKTZIBPZSA-N

Related Resource References

Resource Name	Reference
PubChem	146027047

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.