BioLiP

PDB

BioLiP

PDB CCD ID:

PNE

Number of entries in BioLiP:

Chemical formula:

C13 H17 N2 O8 P

InChI:

InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m1/s1

InChIKey:

KBXXIYHMPQZHCH-SECBINFHSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=P(Oc1ccc(cc1)[N+]([O-])=O)(O)CCCC(=O)NC(C(=O)O)C
CACTVS 3.341	C[CH](NC(=O)CCC[P](O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O
CACTVS 3.341	C[C@@H](NC(=O)CCC[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.5.0	CC(C(=O)O)NC(=O)CCCP(=O)(O)Oc1ccc(cc1)[N+](=O)[O-]
OpenEye OEToolkits 1.5.0	CC(C(=O)O)NC(=O)CCC[P@@](=O)(O)Oc1ccc(cc1)[N+](=O)[O-]

Name:

PARA-NITROPHENYL PHOSPHONOBUTANOYL L-ALANINE

DrugBank:

DB08377

ZINC:

ZINC000006491491

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).