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Summary Geometry Related PDB entries

R9I

Summary

Name:	methyl N-[(4S)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydroisoquinoline-2(1H)-sulfonyl]-N-methylglycinate
Formula:	C23 H23 Cl N4 O5 S
Formal charge:	0
Formula weight:	502.971 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl N-[(4S)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydroisoquinoline-2(1H)-sulfonyl]-N-methylglycinate
OpenEye OEToolkits	2.0.7	methyl 2-[[(4~{S})-6-chloranyl-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]sulfonyl-methyl-amino]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C23H23ClN4O5S/c1-27(14-22(29)33-2)34(31,32)28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)26-21-11-25-10-15-5-3-4-6-18(15)21/h3-11,20H,12-14H2,1-2H3,(H,26,30)/t20-/m1/s1
InChIKey	InChI	1.06	GLLFHKJANJSNEG-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)CN(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
SMILES	CACTVS	3.385	COC(=O)CN(C)[S](=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(CC(=O)OC)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN(CC(=O)OC)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl

222926

數據於2024-07-24公開中

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