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Summary Geometry Related PDB entries

A1L0I

Summary

Name:	JNJ-54175446
Synonyms:	[2-chloranyl-3-(trifluoromethyl)phenyl]-[(4~{R})-1-(5-fluoranylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4~{H}-[1,2,3]triazolo[4,5-c]pyridin-5-yl]methanone
Formula:	C18 H13 Cl F4 N6 O
Formal charge:	0
Formula weight:	440.782 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[2-chloranyl-3-(trifluoromethyl)phenyl]-[(4~{R})-1-(5-fluoranylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4~{H}-[1,2,3]triazolo[4,5-c]pyridin-5-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
InChIKey	InChI	1.06	CWFVVQFVGMFTBD-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1N(CCc2n(nnc12)c3ncc(F)cn3)C(=O)c4cccc(c4Cl)C(F)(F)F
SMILES	CACTVS	3.385	C[CH]1N(CCc2n(nnc12)c3ncc(F)cn3)C(=O)c4cccc(c4Cl)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1c2c(n(nn2)c3ncc(cn3)F)CCN1C(=O)c4cccc(c4Cl)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC1c2c(n(nn2)c3ncc(cn3)F)CCN1C(=O)c4cccc(c4Cl)C(F)(F)F

248636

PDB entries from 2026-02-04

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