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Summary Geometry Related PDB entries

STM

Summary

Name:	methyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3-methoxyphenyl)-3-methylpyridine-2-carboxylate
Formula:	C25 H22 N4 O7
Formal charge:	0
Formula weight:	490.465 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3-methoxyphenyl)-3-methylpyridine-2-carboxylate
OpenEye OEToolkits	2.0.4	methyl 5-azanyl-6-[7-azanyl-6-methoxy-5,8-bis(oxidanylidene)quinolin-2-yl]-4-(3-methoxy-2-oxidanyl-phenyl)-3-methyl-pyridine-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1nc(c(c(c1C)c2cccc(OC)c2O)N)c3nc4C(=O)C(N)=C(C(c4cc3)=O)OC)OC
InChI	InChI	1.03	InChI=1S/C25H22N4O7/c1-10-15(11-6-5-7-14(34-2)21(11)30)16(26)20(29-18(10)25(33)36-4)13-9-8-12-19(28-13)23(32)17(27)24(35-3)22(12)31/h5-9,30H,26-27H2,1-4H3
InChIKey	InChI	1.03	OQVKIMFXFHBJLD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1nc(c(N)c(c1C)c2cccc(OC)c2O)c3ccc4C(=O)C(=C(N)C(=O)c4n3)OC
SMILES	CACTVS	3.385	COC(=O)c1nc(c(N)c(c1C)c2cccc(OC)c2O)c3ccc4C(=O)C(=C(N)C(=O)c4n3)OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1c(c(c(nc1C(=O)OC)c2ccc3c(n2)C(=O)C(=C(C3=O)OC)N)N)c4cccc(c4O)OC
SMILES	OpenEye OEToolkits	2.0.4	Cc1c(c(c(nc1C(=O)OC)c2ccc3c(n2)C(=O)C(=C(C3=O)OC)N)N)c4cccc(c4O)OC

222415

數據於2024-07-10公開中

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