English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1AD7

Summary

Name:	(4P)-4-[(3P)-3-(5-fluoropyridin-2-yl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
Formula:	C16 H12 F N5
Formal charge:	0
Formula weight:	293.298 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4P)-4-[(3P)-3-(5-fluoropyridin-2-yl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
OpenEye OEToolkits	2.0.7	4-[3-(5-fluoranylpyridin-2-yl)-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)c1ncc(F)cc1)c1ccnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C16H12FN5/c1-22-9-13(11-4-6-18-16-12(11)5-7-19-16)15(21-22)14-3-2-10(17)8-20-14/h2-9H,1H3,(H,18,19)
InChIKey	InChI	1.06	OAUWJBUJGOVSTR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cn4
SMILES	CACTVS	3.385	Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(c(n1)c2ccc(cn2)F)c3ccnc4c3cc[nH]4
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(c(n1)c2ccc(cn2)F)c3ccnc4c3cc[nH]4

220472

PDB entries from 2024-05-29

PDB statistics

PDBj update info

Contact PDBj

numon