BioLiP

PDB

BioLiP

PDB CCD ID:

ODA

Number of entries in BioLiP:

Chemical formula:

C10 H15 N3 O4

InChI:

InChI=1S/C10H15N3O4/c11-6-3-4-8(14)12-5-1-2-7(10(16)17)13(12)9(6)15/h6-7H,1-5,11H2,(H,16,17)/t6-,7-/m0/s1

InChIKey:

NWQJXXUYZOCKFS-BQBZGAKWSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C2N1C(=O)C(N)CCC(=O)N1CCC2
OpenEye OEToolkits 1.7.0	C1CC(N2C(=O)C(CCC(=O)N2C1)N)C(=O)O
CACTVS 3.370	N[CH]1CCC(=O)N2CCC[CH](N2C1=O)C(O)=O
CACTVS 3.370	N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(O)=O
OpenEye OEToolkits 1.7.0	C1C[C@H](N2C(=O)[C@H](CCC(=O)N2C1)N)C(=O)O

Name:

9-AMINO-6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPINE-1-CARBOXYLIC ACID

ZINC:

ZINC000005975922

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).