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Summary Geometry Related PDB entries

REN

Summary

Name:	(S)-reticuline
Synonyms:	(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
Formula:	C19 H23 N O4
Formal charge:	0
Formula weight:	329.39 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
OpenEye OEToolkits	1.5.0	(1S,2R)-1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1ccc(cc1O)CC3c2c(cc(OC)c(O)c2)CCN3C)C
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O
SMILES	CACTVS	3.341	COc1ccc(C[CH]2N(C)CCc3cc(OC)c(O)cc23)cc1O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[N@@]1CCc2cc(c(cc2[C@@H]1Cc3ccc(c(c3)O)OC)O)OC
SMILES	OpenEye OEToolkits	1.5.0	CN1CCc2cc(c(cc2C1Cc3ccc(c(c3)O)OC)O)OC
InChI	InChI	1.03	InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1
InChIKey	InChI	1.03	BHLYRWXGMIUIHG-HNNXBMFYSA-N

218500

PDB entries from 2024-04-17

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