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Summary Geometry Related PDB entries

R08

Summary

Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(1-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C24 H20 Cl N5 O2
Formal charge:	0
Formula weight:	445.901 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(1-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-2-(2-methylpyrazol-3-yl)carbonyl-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21)c1ccnn1C
InChI	InChI	1.06	InChI=1S/C24H20ClN5O2/c1-29-22(8-9-27-29)24(32)30-13-16-6-7-17(25)10-19(16)20(14-30)23(31)28-21-12-26-11-15-4-2-3-5-18(15)21/h2-12,20H,13-14H2,1H3,(H,28,31)/t20-/m1/s1
InChIKey	InChI	1.06	LZTSPUJFXOCHAI-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nccc1C(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
SMILES	CACTVS	3.385	Cn1nccc1C(=O)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(ccn1)C(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(ccn1)C(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl

227111

數據於2024-11-06公開中

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