A1D8J

(1~{S})-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol

Created:	2024-05-30
Last modified:	2025-05-28

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1 entries where A1D8J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	12

2D diagram of A1D8J

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Chemical Component Summary
Name	(1~{S})-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Synonyms	Coclaurine
Systematic Name (OpenEye OEToolkits)	(1~{S})-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Formula	C₁₇ H₁₉ N O₃
Molecular Weight	285.338
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc2CCN[CH](Cc3ccc(O)cc3)c2cc1O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1O)C(NCC2)Cc3ccc(cc3)O
Canonical SMILES	CACTVS	3.385	COc1cc2CCN[C@@H](Cc3ccc(O)cc3)c2cc1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1O)[C@@H](NCC2)Cc3ccc(cc3)O
InChI	InChI	1.06	InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1
InChIKey	InChI	1.06	LVVKXRQZSRUVPY-HNNXBMFYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.