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Summary Geometry Related PDB entries

6FQ

Summary

Name:	2,4-dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile
Formula:	C19 H10 N8 O2
Formal charge:	0
Formula weight:	382.335 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,4-dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile
OpenEye OEToolkits	2.0.4	2,4-bis(oxidanylidene)-10-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N2C(N=C1N(c3cc(C#N)ccc3C=C1C2=O)c5cc(c4nnnn4)ccc5)=O
InChI	InChI	1.03	InChI=1S/C19H10N8O2/c20-9-10-4-5-11-8-14-17(21-19(29)22-18(14)28)27(15(11)6-10)13-3-1-2-12(7-13)16-23-25-26-24-16/h1-8H,(H,22,28,29)(H,23,24,25,26)
InChIKey	InChI	1.03	NDVGJTJBERLSGL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1NC(=O)C2=Cc3ccc(cc3N(c4cccc(c4)c5[nH]nnn5)C2=N1)C#N
SMILES	CACTVS	3.385	O=C1NC(=O)C2=Cc3ccc(cc3N(c4cccc(c4)c5[nH]nnn5)C2=N1)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1cc(cc(c1)N2c3cc(ccc3C=C4C2=NC(=O)NC4=O)C#N)c5[nH]nnn5
SMILES	OpenEye OEToolkits	2.0.4	c1cc(cc(c1)N2c3cc(ccc3C=C4C2=NC(=O)NC4=O)C#N)c5[nH]nnn5

223532

数据于2024-08-07公开中

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