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Summary Geometry Related PDB entries

A1L3M

Summary

Name:	~{N}-[(1~{S})-4-azanyl-4-oxidanylidene-1-phenyl-butyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide
Formula:	C27 H26 F3 N3 O2
Formal charge:	0
Formula weight:	481.509 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H26F3N3O2/c28-27(29,30)21-11-9-18(10-12-21)22-8-4-7-20-17-33(16-15-23(20)22)26(35)32-24(13-14-25(31)34)19-5-2-1-3-6-19/h1-12,24H,13-17H2,(H2,31,34)(H,32,35)/t24-/m1/s1
InChIKey	InChI	1.06	HWEZEMYRSACYJY-XMMPIXPASA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)CC[C@H](NC(=O)N1CCc2c(C1)cccc2c3ccc(cc3)C(F)(F)F)c4ccccc4
SMILES	CACTVS	3.385	NC(=O)CC[CH](NC(=O)N1CCc2c(C1)cccc2c3ccc(cc3)C(F)(F)F)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@H](CCC(=O)N)NC(=O)N2CCc3c(cccc3c4ccc(cc4)C(F)(F)F)C2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(CCC(=O)N)NC(=O)N2CCc3c(cccc3c4ccc(cc4)C(F)(F)F)C2

250835

PDB entries from 2026-03-18

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