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Summary Geometry Related PDB entries

AKO

Summary

Name:	(1S)-6,7-dimethoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C23 H26 N2 O3
Formal charge:	0
Formula weight:	378.464 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-6,7-dimethoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
OpenEye OEToolkits	2.0.6	(1~{S})-6,7-dimethoxy-1-[2-(6-methyl-1~{H}-indol-3-yl)ethyl]-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)CCc3cnc4c3ccc(c4)C
InChI	InChI	1.03	InChI=1S/C23H26N2O3/c1-15-4-6-18-17(13-24-20(18)10-15)5-7-21-19-12-23(28-3)22(27-2)11-16(19)8-9-25(21)14-26/h4,6,10-14,21,24H,5,7-9H2,1-3H3/t21-/m0/s1
InChIKey	InChI	1.03	OIDQRHGTWLIKKZ-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4cc(C)ccc34)c2cc1OC
SMILES	CACTVS	3.385	COc1cc2CCN(C=O)[CH](CCc3c[nH]c4cc(C)ccc34)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1)[nH]cc2CC[C@H]3c4cc(c(cc4CCN3C=O)OC)OC
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1)[nH]cc2CCC3c4cc(c(cc4CCN3C=O)OC)OC

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