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Summary Geometry Related PDB entries

AJL

Summary

Name:	(1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C21 H22 N2 O3
Formal charge:	0
Formula weight:	350.411 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
OpenEye OEToolkits	2.0.6	(1~{S})-1-(1~{H}-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-2-carbaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c1C(N(CCc1cc(c2OC)OC)C=O)Cc3cnc4ccccc34
InChI	InChI	1.03	InChI=1S/C21H22N2O3/c1-25-20-10-14-7-8-23(13-24)19(17(14)11-21(20)26-2)9-15-12-22-18-6-4-3-5-16(15)18/h3-6,10-13,19,22H,7-9H2,1-2H3/t19-/m0/s1
InChIKey	InChI	1.03	KJLYODHJNMBXRK-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2CCN(C=O)[C@@H](Cc3c[nH]c4ccccc34)c2cc1OC
SMILES	CACTVS	3.385	COc1cc2CCN(C=O)[CH](Cc3c[nH]c4ccccc34)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)Cc3c[nH]c4c3cccc4
SMILES	OpenEye OEToolkits	2.0.6	COc1cc2c(cc1OC)C(N(CC2)C=O)Cc3c[nH]c4c3cccc4

225158

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