BioLiP

PDB

BioLiP

PDB CCD ID:

6DB

Number of entries in BioLiP:

Chemical formula:

C9 H18 N4 O4

InChI:

InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1

InChIKey:

IMXSCCDUAFEIOE-RITPCOANSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CC(C(=O)O)NC(CCCNC(=N)N)C(=O)O
ACDLabs 12.01	O=C(O)C(NC(C(O)=O)CCCN\C(=N)N)C
OpenEye OEToolkits 2.0.4	[H]/N=C(/N)\NCCC[C@@H](C(=O)O)N[C@H](C)C(=O)O
CACTVS 3.385	C[C@@H](N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O
CACTVS 3.385	C[CH](N[CH](CCCNC(N)=N)C(O)=O)C(O)=O

Name:

octopine

ZINC:

ZINC000001529867

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).