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Summary Geometry Related PDB entries

AJX

Summary

Name:	(1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-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)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
OpenEye OEToolkits	2.0.6	(1~{S})-1-[3-(1~{H}-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-2-carbaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c3C(CCCc1cnc2ccccc12)N(CCc3cc(c4OC)OC)C=O
InChI	InChI	1.03	InChI=1S/C23H26N2O3/c1-27-22-12-16-10-11-25(15-26)21(19(16)13-23(22)28-2)9-5-6-17-14-24-20-8-4-3-7-18(17)20/h3-4,7-8,12-15,21,24H,5-6,9-11H2,1-2H3/t21-/m0/s1
InChIKey	InChI	1.03	HGZABGWOLKSXPI-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2CCN(C=O)[C@@H](CCCc3c[nH]c4ccccc34)c2cc1OC
SMILES	CACTVS	3.385	COc1cc2CCN(C=O)[CH](CCCc3c[nH]c4ccccc34)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCCc3c[nH]c4c3cccc4
SMILES	OpenEye OEToolkits	2.0.6	COc1cc2c(cc1OC)C(N(CC2)C=O)CCCc3c[nH]c4c3cccc4

218500

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