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Summary Geometry Related PDB entries

QC0

Summary

Name:	N-[4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]PHENYL]FURAN-3-CARBOXAMIDE
Formula:	C25 H25 N5 O3
Formal charge:	0
Formula weight:	443.498 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]phenyl}furan-3-carboxamide
OpenEye OEToolkits	1.9.2	N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]furan-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc4ccc(c(N3C=Nc2ccc(N1CCN(C)CC1)cc2C3=O)c4)C)c5ccoc5
InChI	InChI	1.03	InChI=1S/C25H25N5O3/c1-17-3-4-19(27-24(31)18-7-12-33-15-18)13-23(17)30-16-26-22-6-5-20(14-21(22)25(30)32)29-10-8-28(2)9-11-29/h3-7,12-16H,8-11H2,1-2H3,(H,27,31)
InChIKey	InChI	1.03	NJOPZZLYRDEEQE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cocc5)ccc4C
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cocc5)ccc4C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)NC(=O)c5ccoc5
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)NC(=O)c5ccoc5

223532

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