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Summary Geometry Related PDB entries

BQC

Summary

Name:	5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione
Formula:	C21 H18 N4 O4 S
Formal charge:	0
Formula weight:	422.457 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione
OpenEye OEToolkits	2.0.6	6-[[2,2-bis(oxidanylidene)-1,3-dihydro-2,1-benzothiazol-5-yl]carbonyl]-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	S2(=O)(Nc1ccc(cc1C2)C(=O)N3CCC4=C(C3)C(=O)N=C(N4)c5ccccc5)=O
InChI	InChI	1.03	InChI=1S/C21H18N4O4S/c26-20-16-11-25(9-8-18(16)22-19(23-20)13-4-2-1-3-5-13)21(27)14-6-7-17-15(10-14)12-30(28,29)24-17/h1-7,10,24H,8-9,11-12H2,(H,22,23,26)
InChIKey	InChI	1.03	XRENRYGQQDHQAY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[S](=O)(=O)Cc4c3)c5ccccc5
SMILES	CACTVS	3.385	O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[S](=O)(=O)Cc4c3)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)C2=NC(=O)C3=C(N2)CCN(C3)C(=O)c4ccc5c(c4)CS(=O)(=O)N5
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)C2=NC(=O)C3=C(N2)CCN(C3)C(=O)c4ccc5c(c4)CS(=O)(=O)N5

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數據於2024-07-10公開中

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