BioLiP

PDB

BioLiP

PDB CCD ID:

PA9

Number of entries in BioLiP:

Chemical formula:

C9 H17 N2 O7 P

InChI:

InChI=1S/C9H17N2O7P/c1-6(12)11-7(9(14)15)3-2-4-10-8(13)5-19(16,17)18/h7H,2-5H2,1H3,(H,10,13)(H,11,12)(H,14,15)(H2,16,17,18)/t7-/m0/s1

InChIKey:

KUGZSRGMHASJIM-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)NC(CCCNC(=O)CP(=O)(O)O)C(=O)O
ACDLabs 10.04	O=C(NCCCC(C(=O)O)NC(=O)C)CP(=O)(O)O
CACTVS 3.341	CC(=O)N[CH](CCCNC(=O)C[P](O)(O)=O)C(O)=O
CACTVS 3.341	CC(=O)N[C@@H](CCCNC(=O)C[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	CC(=O)N[C@@H](CCCNC(=O)CP(=O)(O)O)C(=O)O

Name:

N~2~-acetyl-N~5~-(phosphonoacetyl)-L-ornithine

ZINC:

ZINC000058638599

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).