BioLiP

PDB

BioLiP

PDB CCD ID:

HMM

Number of entries in BioLiP:

Chemical formula:

C8 H11 N3 O3

InChI:

InChI=1S/C8H11N3O3/c1-9-7(13)10-4-2-3-6(5-12)11(10)8(9)14/h2-3,6,12H,4-5H2,1H3/t6-/m0/s1

InChIKey:

YXLVIORYJGPOCZ-LURJTMIESA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1N(C(=O)N2N1C(C=CC2)CO)C
OpenEye OEToolkits 1.5.0	CN1C(=O)N2CC=C[C@H](N2C1=O)CO
OpenEye OEToolkits 1.5.0	CN1C(=O)N2CC=CC(N2C1=O)CO
CACTVS 3.341	CN1C(=O)N2CC=C[C@@H](CO)N2C1=O
CACTVS 3.341	CN1C(=O)N2CC=C[CH](CO)N2C1=O

Name:

5-HYDROXYMETHYL-2-METHYL-5,8-DIHYDRO-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-1,3-DIONE

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).