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Summary Geometry Related PDB entries

A1D6I

Summary

Name:	2-fluoranyl-~{N}-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1~{H}-imidazol-2-yl]methyl]aniline
Synonyms:	Vactosertib
Formula:	C22 H18 F N7
Formal charge:	0
Formula weight:	399.424 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-fluoranyl-~{N}-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1~{H}-imidazol-2-yl]methyl]aniline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29)
InChIKey	InChI	1.06	FJCDSQATIJKQKA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(n1)c2[nH]c(CNc3ccccc3F)nc2c4ccc5ncnn5c4
SMILES	CACTVS	3.385	Cc1cccc(n1)c2[nH]c(CNc3ccccc3F)nc2c4ccc5ncnn5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccc(n1)c2c(nc([nH]2)CNc3ccccc3F)c4ccc5ncnn5c4
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc(n1)c2c(nc([nH]2)CNc3ccccc3F)c4ccc5ncnn5c4

225158

PDB entries from 2024-09-18

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