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Summary Geometry Related PDB entries

83S

Summary

Name:	5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde
Formula:	C19 H19 N O3
Formal charge:	0
Formula weight:	309.359 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)benzaldehyde
OpenEye OEToolkits	2.0.6	4-(1,3-dihydroisoindol-2-ylcarbonyl)-5-oxidanyl-2-propan-2-yl-benzaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2c1c(cccc1)CN2C(c3cc(C(C)C)c(C=O)cc3O)=O
InChI	InChI	1.03	InChI=1S/C19H19NO3/c1-12(2)16-8-17(18(22)7-15(16)11-21)19(23)20-9-13-5-3-4-6-14(13)10-20/h3-8,11-12,22H,9-10H2,1-2H3
InChIKey	InChI	1.03	SVCSVCKMYMUSOV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1cc(c(O)cc1C=O)C(=O)N2Cc3ccccc3C2
SMILES	CACTVS	3.385	CC(C)c1cc(c(O)cc1C=O)C(=O)N2Cc3ccccc3C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)c1cc(c(cc1C=O)O)C(=O)N2Cc3ccccc3C2
SMILES	OpenEye OEToolkits	2.0.6	CC(C)c1cc(c(cc1C=O)O)C(=O)N2Cc3ccccc3C2

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