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Summary Geometry Related PDB entries

QNZ

Summary

Name:	(E)-3-(2-(4-cyanostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid
Formula:	C24 H15 N3 O3
Formal charge:	0
Formula weight:	393.394 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3(4H)-yl}benzoic acid
OpenEye OEToolkits	1.9.2	3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxidanylidene-quinazolin-3-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc(ccc1)N3C(=Nc2c(cccc2)C3=O)\C=C\c4ccc(C#N)cc4
InChI	InChI	1.03	InChI=1S/C24H15N3O3/c25-15-17-10-8-16(9-11-17)12-13-22-26-21-7-2-1-6-20(21)23(28)27(22)19-5-3-4-18(14-19)24(29)30/h1-14H,(H,29,30)/b13-12+
InChIKey	InChI	1.03	XWICYONKRAKFAQ-OUKQBFOZSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2/C=C/c4ccc(cc4)C#N
SMILES	CACTVS	3.385	OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2C=Cc4ccc(cc4)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)C(=O)N(C(=N2)/C=C/c3ccc(cc3)C#N)c4cccc(c4)C(=O)O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)C(=O)N(C(=N2)C=Cc3ccc(cc3)C#N)c4cccc(c4)C(=O)O

227344

數據於2024-11-13公開中

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