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Summary Geometry Related PDB entries

A1L3K

Summary

Name:	~{N}-[(1~{S})-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide
Formula:	C25 H23 F3 N2 O
Formal charge:	0
Formula weight:	424.458 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[(1~{S})-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H23F3N2O/c1-17(18-6-3-2-4-7-18)29-24(31)30-15-14-23-20(16-30)8-5-9-22(23)19-10-12-21(13-11-19)25(26,27)28/h2-13,17H,14-16H2,1H3,(H,29,31)/t17-/m1/s1
InChIKey	InChI	1.06	FDBXVSQDLWMMET-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)N1CCc2c(C1)cccc2c3ccc(cc3)C(F)(F)F)c4ccccc4
SMILES	CACTVS	3.385	C[CH](NC(=O)N1CCc2c(C1)cccc2c3ccc(cc3)C(F)(F)F)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1ccccc1)NC(=O)N2CCc3c(cccc3c4ccc(cc4)C(F)(F)F)C2
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1)NC(=O)N2CCc3c(cccc3c4ccc(cc4)C(F)(F)F)C2

250835

PDB entries from 2026-03-18

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