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Summary Geometry Related PDB entries

RT9

Summary

Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C24 H22 Cl N3 O5 S
Formal charge:	0
Formula weight:	499.967 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-2-[(1-methoxycyclopropyl)methylsulfonyl]-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COC1(CC1)CS(=O)(=O)N1CC(c2cc(Cl)ccc2C1=O)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C24H22ClN3O5S/c1-33-24(8-9-24)14-34(31,32)28-13-20(19-10-16(25)6-7-18(19)23(28)30)22(29)27-21-12-26-11-15-4-2-3-5-17(15)21/h2-7,10-12,20H,8-9,13-14H2,1H3,(H,27,29)/t20-/m1/s1
InChIKey	InChI	1.06	AHKRSFUFGSQVJJ-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	COC1(CC1)C[S](=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2=O
SMILES	CACTVS	3.385	COC1(CC1)C[S](=O)(=O)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC1(CC1)CS(=O)(=O)N2C[C@H](c3cc(ccc3C2=O)Cl)C(=O)Nc4cncc5c4cccc5
SMILES	OpenEye OEToolkits	2.0.7	COC1(CC1)CS(=O)(=O)N2CC(c3cc(ccc3C2=O)Cl)C(=O)Nc4cncc5c4cccc5

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