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Summary

Name:	4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile
Formula:	C19 H12 N8
Formal charge:	0
Formula weight:	352.352 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzonitrile
OpenEye OEToolkits	1.9.2	4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc5ccc(c1nn2c(nnc2nc1)Cc4c3cccnc3nc4)cc5
InChI	InChI	1.03	InChI=1S/C19H12N8/c20-9-12-3-5-13(6-4-12)16-11-23-19-25-24-17(27(19)26-16)8-14-10-22-18-15(14)2-1-7-21-18/h1-7,10-11H,8H2,(H,21,22)
InChIKey	InChI	1.03	JJWKCZCBEYPJAJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N#Cc1ccc(cc1)c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2
SMILES	CACTVS	3.385	N#Cc1ccc(cc1)c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc2c(c[nH]c2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)C#N
SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(c[nH]c2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)C#N

223532

数据于2024-08-07公开中

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