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Summary Geometry Related PDB entries

2QA

Summary

Name:	8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
Formula:	C25 H30 N2 O2
Formal charge:	0
Formula weight:	390.518 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
OpenEye OEToolkits	1.7.6	8-cyclopentyl-6-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2NCCc1cc(cc(c12)C3CCCC3)n5c4c(C(=O)CC(C4)(C)C)c(c5)C
InChI	InChI	1.03	InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)
InChIKey	InChI	1.03	AMWZXPSBURRZMG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc4CCNC(=O)c4c(c3)C5CCCC5
SMILES	CACTVS	3.385	Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc4CCNC(=O)c4c(c3)C5CCCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc4c(c(c3)C5CCCC5)C(=O)NCC4
SMILES	OpenEye OEToolkits	1.7.6	Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc4c(c(c3)C5CCCC5)C(=O)NCC4

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數據於2024-07-10公開中

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