BioLiP

PDB

BioLiP

PDB CCD ID:

NCH

Number of entries in BioLiP:

Chemical formula:

C11 H18 N2 O6 P

InChI:

InChI=1S/C11H17N2O6P/c1-13(2,3)8-9-18-20(16,17)19-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3/p+1

InChIKey:

NAIXASFEPQPICN-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[N+](C)(C)CCOP(=O)(O)Oc1ccc(cc1)[N+](=O)[O-]
CACTVS 3.341	C[N+](C)(C)CCO[P@@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O
ACDLabs 10.04	[O-][N+](=O)c1ccc(OP(=O)(OCC[N+](C)(C)C)O)cc1
OpenEye OEToolkits 1.5.0	C[N+](C)(C)CCO[P@](=O)(O)Oc1ccc(cc1)[N+](=O)[O-]
CACTVS 3.341	C[N+](C)(C)CCO[P](O)(=O)Oc1ccc(cc1)[N+]([O-])=O

Name:

P-NITROPHENYL-PHOSPHOCHOLINE

ZINC:

ZINC000004521729

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).