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

28D

Summary

Name:	(2Z)-2-(1H-1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enenitrile
Formula:	C21 H18 N6 O3
Formal charge:	0
Formula weight:	402.406 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2Z)-2-(1H-1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enenitrile
OpenEye OEToolkits	1.7.6	2-(1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#C/C(n1ncnc1)=C/c2cc3c(cc2)nnc3c4cc(OC)c(OC)c(OC)c4
InChI	InChI	1.03	InChI=1S/C21H18N6O3/c1-28-18-8-14(9-19(29-2)21(18)30-3)20-16-7-13(4-5-17(16)25-26-20)6-15(10-22)27-12-23-11-24-27/h4-9,11-12H,1-3H3,(H,25,26)
InChIKey	InChI	1.03	KVQZHZNPPJMLLH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(\C=C(\C#N)n4cncn4)cc23
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C=C(C#N)n4cncn4)cc23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cc(cc(c1OC)OC)c2c3cc(ccc3[nH]n2)C=C(C#N)n4cncn4
SMILES	OpenEye OEToolkits	1.7.6	COc1cc(cc(c1OC)OC)c2c3cc(ccc3[nH]n2)C=C(C#N)n4cncn4

246905

PDB entries from 2025-12-31

PDB statistics

PDBj update info

Contact PDBj

numon