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Summary Geometry Related PDB entries

A1AD9

Summary

Name:	(4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
Formula:	C17 H13 F N4
Formal charge:	0
Formula weight:	292.31 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
OpenEye OEToolkits	2.0.7	4-[3-(4-fluorophenyl)-1-methyl-pyrazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(c(n1)c1ccc(F)cc1)c1ccnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C17H13FN4/c1-22-10-15(13-6-8-19-17-14(13)7-9-20-17)16(21-22)11-2-4-12(18)5-3-11/h2-10H,1H3,(H,19,20)
InChIKey	InChI	1.06	PURIVPGRKIUWCS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cc4
SMILES	CACTVS	3.385	Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3cc[nH]4
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3cc[nH]4

227344

數據於2024-11-13公開中

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