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Summary Geometry Related PDB entries

DJD

Summary

Name:	4-(6-methyl-1,2,4,5-tetrazin-3-yl)-L-phenylalanine
Formula:	C12 H13 N5 O2
Formal charge:	0
Formula weight:	259.264 Da
Component type:	L-peptide linking

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(6-methyl-1,2,4,5-tetrazin-3-yl)-L-phenylalanine
OpenEye OEToolkits	2.0.6	(2~{S})-2-azanyl-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(Cc1ccc(cc1)c2nnc(C)nn2)C(O)=O
InChI	InChI	1.03	InChI=1S/C12H13N5O2/c1-7-14-16-11(17-15-7)9-4-2-8(3-5-9)6-10(13)12(18)19/h2-5,10H,6,13H2,1H3,(H,18,19)/t10-/m0/s1
InChIKey	InChI	1.03	MLVVYSKCLSLPPD-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nnc(nn1)c2ccc(C[C@H](N)C(O)=O)cc2
SMILES	CACTVS	3.385	Cc1nnc(nn1)c2ccc(C[CH](N)C(O)=O)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1nnc(nn1)c2ccc(cc2)C[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	2.0.6	Cc1nnc(nn1)c2ccc(cc2)CC(C(=O)O)N

222415

건을2024-07-10부터공개중

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