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Summary Geometry Related PDB entries

R9Z

Summary

Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C24 H24 Cl N3 O4 S
Formal charge:	0
Formula weight:	485.983 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C24H24ClN3O4S/c1-32-24(8-9-24)15-33(30,31)28-13-17-6-7-18(25)10-20(17)21(14-28)23(29)27-22-12-26-11-16-4-2-3-5-19(16)22/h2-7,10-12,21H,8-9,13-15H2,1H3,(H,27,29)/t21-/m1/s1
InChIKey	InChI	1.06	XRLQZDQTHAVICV-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	COC1(CC1)C[S](=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
SMILES	CACTVS	3.385	COC1(CC1)C[S](=O)(=O)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl

222036

PDB entries from 2024-07-03

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