BioLiP

PDB

BioLiP

PDB CCD ID:

DJD

Number of entries in BioLiP:

Chemical formula:

C12 H13 N5 O2

InChI:

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:

MLVVYSKCLSLPPD-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nnc(nn1)c2ccc(C[C@H](N)C(O)=O)cc2
OpenEye OEToolkits 2.0.6	Cc1nnc(nn1)c2ccc(cc2)C[C@@H](C(=O)O)N
OpenEye OEToolkits 2.0.6	Cc1nnc(nn1)c2ccc(cc2)CC(C(=O)O)N
ACDLabs 12.01	NC(Cc1ccc(cc1)c2nnc(C)nn2)C(O)=O
CACTVS 3.385	Cc1nnc(nn1)c2ccc(C[CH](N)C(O)=O)cc2

Name:

4-(6-methyl-1,2,4,5-tetrazin-3-yl)-L-phenylalanine

ZINC:

ZINC000219783392

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).