English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

AKU

Summary

Name:	(1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C22 H24 N2 O3
Formal charge:	0
Formula weight:	364.438 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
OpenEye OEToolkits	2.0.6	(1~{S})-1-[2-(1~{H}-indol-3-yl)ethyl]-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)CCc3cnc4c3cccc4
InChI	InChI	1.03	InChI=1S/C22H24N2O3/c1-26-21-11-15-9-10-24(14-25)20(18(15)12-22(21)27-2)8-7-16-13-23-19-6-4-3-5-17(16)19/h3-6,11-14,20,23H,7-10H2,1-2H3/t20-/m0/s1
InChIKey	InChI	1.03	PIORUUQSJASDET-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4ccccc34)c2cc1OC
SMILES	CACTVS	3.385	COc1cc2CCN(C=O)[CH](CCc3c[nH]c4ccccc34)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCc3c[nH]c4c3cccc4
SMILES	OpenEye OEToolkits	2.0.6	COc1cc2c(cc1OC)C(N(CC2)C=O)CCc3c[nH]c4c3cccc4

218500

PDB entries from 2024-04-17

PDB statistics

PDBj update info

Contact PDBj

numon