R3A

1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide

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

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1 entries where R3A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	1
Bond Count	58
Aromatic Bond Count	11

2D diagram of R3A

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Chemical Component Summary
Name	1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide
Systematic Name (OpenEye OEToolkits)	1-[4-chloranyl-7-[[(2~{R})-3-methyl-1-morpholin-4-yl-1-oxidanylidene-butan-2-yl]sulfamoyl]isoquinolin-1-yl]guanidine
Formula	C₁₉ H₂₅ Cl N₆ O₄ S
Molecular Weight	468.958
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(C(NS(c1ccc2c(cnc(N\C(=N)N)c2c1)Cl)(=O)=O)C(C)C)N3CCOCC3
SMILES	CACTVS	3.385	CC(C)[CH](N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCOCC3
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(C(=O)N1CCOCC1)NS(=O)(=O)c2ccc3c(c2)c(ncc3Cl)NC(=N)N
Canonical SMILES	CACTVS	3.385	CC(C)[C@@H](N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCOCC3
Canonical SMILES	OpenEye OEToolkits	2.0.7	[H]/N=C(/N)\Nc1c2cc(ccc2c(cn1)Cl)S(=O)(=O)N[C@H](C(C)C)C(=O)N3CCOCC3
InChI	InChI	1.03	InChI=1S/C19H25ClN6O4S/c1-11(2)16(18(27)26-5-7-30-8-6-26)25-31(28,29)12-3-4-13-14(9-12)17(24-19(21)22)23-10-15(13)20/h3-4,9-11,16,25H,5-8H2,1-2H3,(H4,21,22,23,24)/t16-/m1/s1
InChIKey	InChI	1.03	JKDPCBXPJMGTJT-MRXNPFEDSA-N

Related Resource References

Resource Name	Reference
PubChem	146027048

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.