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Summary Geometry Related PDB entries

7QN

Summary

Name:	(E)-3-[4-(6-hydroxy-2-isobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid
Formula:	C23 H27 N O3
Formal charge:	0
Formula weight:	365.465 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.7.6	(E)-3-[4-[(1R)-5-methyl-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H27NO3/c1-15(2)14-24-13-12-19-16(3)21(25)10-9-20(19)23(24)18-7-4-17(5-8-18)6-11-22(26)27/h4-11,15,23,25H,12-14H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1
InChIKey	InChI	1.03	GXHVLFQIBPXKMS-ZWPAVUJESA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CN1CCc2c(C)c(O)ccc2[C@H]1c3ccc(\C=C\C(O)=O)cc3
SMILES	CACTVS	3.385	CC(C)CN1CCc2c(C)c(O)ccc2[CH]1c3ccc(C=CC(O)=O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(ccc2c1CCN([C@@H]2c3ccc(cc3)/C=C/C(=O)O)CC(C)C)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(ccc2c1CCN(C2c3ccc(cc3)C=CC(=O)O)CC(C)C)O

223532

PDB entries from 2024-08-07

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