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Summary Geometry Related PDB entries

Y7T

Summary

Name:	4-[(4-{[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]methyl}-1H-1,2,3-triazol-1-yl)methyl]-2-fluorobenzonitrile
Formula:	C25 H23 F N8 O2
Formal charge:	0
Formula weight:	486.501 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(4-{[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]methyl}-1H-1,2,3-triazol-1-yl)methyl]-2-fluorobenzonitrile
OpenEye OEToolkits	2.0.7	4-[[4-[[6-(4-ethanoylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]methyl]-1,2,3-triazol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)N1CCN(CC1)c1ccc2N=CN(Cc3cn(Cc4cc(F)c(C#N)cc4)nn3)C(=O)c2c1
InChI	InChI	1.06	InChI=1S/C25H23FN8O2/c1-17(35)31-6-8-32(9-7-31)21-4-5-24-22(11-21)25(36)33(16-28-24)14-20-15-34(30-29-20)13-18-2-3-19(12-27)23(26)10-18/h2-5,10-11,15-16H,6-9,13-14H2,1H3
InChIKey	InChI	1.06	FALMHAHJTTZSNA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCN(CC1)c2ccc3N=CN(Cc4cn(Cc5ccc(C#N)c(F)c5)nn4)C(=O)c3c2
SMILES	CACTVS	3.385	CC(=O)N1CCN(CC1)c2ccc3N=CN(Cc4cn(Cc5ccc(C#N)c(F)c5)nn4)C(=O)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C=N3)Cc4cn(nn4)Cc5ccc(c(c5)F)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C=N3)Cc4cn(nn4)Cc5ccc(c(c5)F)C#N

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