BioLiP

PDB

BioLiP

PDB CCD ID:

4CM

Number of entries in BioLiP:

Chemical formula:

C8 H11 N2 O2 P

InChI:

InChI=1S/C8H11N2O2P/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)(H,11,12)

InChIKey:

CVABPMXIKVDCLF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CP(=O)(c1ccc(cc1)C(=N)N)O
CACTVS 3.341	C[P](O)(=O)c1ccc(cc1)C(N)=N
OpenEye OEToolkits 1.5.0	C[P@](=O)(c1ccc(cc1)C(=N)N)O
CACTVS 3.341	C[P@](O)(=O)c1ccc(cc1)C(N)=N
ACDLabs 10.04	O=P(O)(c1ccc(C(=[N@H])N)cc1)C

Name:

(4-CARBAMIMIDOYLPHENYL)-METHYL-PHOSPHINIC ACID

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).