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Summary Geometry Related PDB entries

WS6

Summary

Name:	(9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3H,7H)-dione
Formula:	C11 H13 N5 O2
Formal charge:	0
Formula weight:	247.253 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3H,7H)-dione
OpenEye OEToolkits	1.7.6	2-azanyl-9a-methyl-7,8,9,10-tetrahydro-3H-benzo[g]pteridine-4,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C=3N=C1C(=O)CCCC1(NC=3N=C(N)N2)C
InChI	InChI	1.03	InChI=1S/C11H13N5O2/c1-11-4-2-3-5(17)7(11)13-6-8(16-11)14-10(12)15-9(6)18/h2-4H2,1H3,(H4,12,14,15,16,18)/t11-/m0/s1
InChIKey	InChI	1.03	FFUUFCSJQNSUEJ-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O
SMILES	CACTVS	3.385	C[C]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC12CCCC(=O)C1=NC3=C(N2)N=C(NC3=O)N
SMILES	OpenEye OEToolkits	1.7.6	CC12CCCC(=O)C1=NC3=C(N2)N=C(NC3=O)N

222926

數據於2024-07-24公開中

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