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Summary Geometry Related PDB entries

A1BME

Summary

Name:	6-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-8-(oxan-4-yl)-1,3,4,8-tetrahydropyrido[3,4-c][1,6]naphthyridin-9(2H)-one
Formula:	C26 H29 F3 N4 O2
Formal charge:	0
Formula weight:	486.529 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	6-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-8-(oxan-4-yl)-1,3,4,8-tetrahydropyrido[3,4-c][1,6]naphthyridin-9(2H)-one
OpenEye OEToolkits	3.1.0.0	6-[[(1~{R})-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1cccc(c1C)C(C)NC1=NC=2CCNCC=2C2=CC(=O)N(C=C12)C1CCOCC1
InChI	InChI	1.06	InChI=1S/C26H29F3N4O2/c1-15-18(4-3-5-22(15)26(27,28)29)16(2)31-25-21-14-33(17-7-10-35-11-8-17)24(34)12-19(21)20-13-30-9-6-23(20)32-25/h3-5,12,14,16-17,30H,6-11,13H2,1-2H3,(H,31,32)/t16-/m1/s1
InChIKey	InChI	1.06	ALSMRGTYWDRDTI-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](NC1=NC2=C(CNCC2)C3=CC(=O)N(C=C13)C4CCOCC4)c5cccc(c5C)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](NC1=NC2=C(CNCC2)C3=CC(=O)N(C=C13)C4CCOCC4)c5cccc(c5C)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c(cccc1C(F)(F)F)[C@@H](C)NC2=NC3=C(CNCC3)C4=CC(=O)N(C=C42)C5CCOCC5
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(cccc1C(F)(F)F)C(C)NC2=NC3=C(CNCC3)C4=CC(=O)N(C=C42)C5CCOCC5

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PDB entries from 2026-02-18

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