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Summary Geometry Related PDB entries

DZS

Summary

Name:	3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid
Formula:	C23 H15 Cl N4 O4
Formal charge:	0
Formula weight:	446.843 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid
OpenEye OEToolkits	2.0.6	3-[4-[(2-chlorophenyl)methyl]-5-oxidanylidene-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-4-oxidanyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2cc1C(=O)N(c4n(c1cc2)c(c3cc(C(O)=O)ccc3O)nn4)Cc5c(cccc5)Cl
InChI	InChI	1.03	InChI=1S/C23H15ClN4O4/c24-17-7-3-1-5-14(17)12-27-21(30)15-6-2-4-8-18(15)28-20(25-26-23(27)28)16-11-13(22(31)32)9-10-19(16)29/h1-11,29H,12H2,(H,31,32)
InChIKey	InChI	1.03	AEJITBHMBLVYPB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(O)c(c1)c2nnc3N(Cc4ccccc4Cl)C(=O)c5ccccc5n23
SMILES	CACTVS	3.385	OC(=O)c1ccc(O)c(c1)c2nnc3N(Cc4ccccc4Cl)C(=O)c5ccccc5n23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)CN2c3nnc(n3-c4ccccc4C2=O)c5cc(ccc5O)C(=O)O)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)CN2c3nnc(n3-c4ccccc4C2=O)c5cc(ccc5O)C(=O)O)Cl

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건을2024-07-17부터공개중

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