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

UWM

Summary

Name:	trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile
Formula:	C20 H17 N9
Formal charge:	0
Formula weight:	383.409 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile
OpenEye OEToolkits	2.0.7	3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(cn4c(c1c2cnn(c2)C3(CC#N)CC(C#N)C3)ccn4)c5cn(nc5)C
InChI	InChI	1.03	InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20-
InChIKey	InChI	1.03	XPLZTJWZDBFWDE-OYOVHJISSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)[C@@]5(CC#N)C[C@@H](C5)C#N
SMILES	CACTVS	3.385	Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)[C]5(CC#N)C[CH](C5)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(CC(C5)C#N)CC#N
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(CC(C5)C#N)CC#N

218500

PDB entries from 2024-04-17

PDB statistics

PDBj update info

Contact PDBj

numon