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Summary Geometry Related PDB entries

GZ4

Summary

Name:	7,8-dimethyl-2,4-dioxo-10-(3-phenylpropyl)-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium
Formula:	C21 H21 N4 O2
Formal charge:	1
Formula weight:	361.417 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7,8-dimethyl-2,4-dioxo-10-(3-phenylpropyl)-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium
OpenEye OEToolkits	2.0.6	7,8-dimethyl-10-(3-phenylpropyl)-1~{H}-benzo[g]pteridin-10-ium-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c13C(NC(=O)Nc1[n+](c2cc(C)c(cc2n3)C)CCCc4ccccc4)=O
InChI	InChI	1.03	InChI=1S/C21H20N4O2/c1-13-11-16-17(12-14(13)2)25(10-6-9-15-7-4-3-5-8-15)19-18(22-16)20(26)24-21(27)23-19/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,24,26,27)/p+1
InChIKey	InChI	1.03	LVUMBLZQGDFTPC-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	Cc1cc2nc3C(=O)NC(=O)Nc3[n+](CCCc4ccccc4)c2cc1C
SMILES	CACTVS	3.385	Cc1cc2nc3C(=O)NC(=O)Nc3[n+](CCCc4ccccc4)c2cc1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc2c(cc1C)[n+](c3c(n2)C(=O)NC(=O)N3)CCCc4ccccc4
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc2c(cc1C)[n+](c3c(n2)C(=O)NC(=O)N3)CCCc4ccccc4

226707

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