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Summary Geometry Related PDB entries

R3A

Summary

Name:	1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide
Formula:	C19 H25 Cl N6 O4 S
Formal charge:	0
Formula weight:	468.958 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide
OpenEye OEToolkits	2.0.7	1-[4-chloranyl-7-[[(2~{R})-3-methyl-1-morpholin-4-yl-1-oxidanylidene-butan-2-yl]sulfamoyl]isoquinolin-1-yl]guanidine

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
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
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@@H](N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCOCC3
SMILES	CACTVS	3.385	CC(C)[CH](N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCOCC3
SMILES_CANONICAL	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
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(C(=O)N1CCOCC1)NS(=O)(=O)c2ccc3c(c2)c(ncc3Cl)NC(=N)N

222415

數據於2024-07-10公開中

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