BioLiP

PDB

BioLiP

PDB CCD ID:

SH4

Number of entries in BioLiP:

Chemical formula:

C17 H19 N O4 P

InChI:

InChI=1S/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m0/s1

InChIKey:

YPTMOJMDCPUCJT-ZDUSSCGKSA-M

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](O[P]([O-])(=O)Cc1ccc(NC(C)=O)cc1)c2ccccc2
CACTVS 3.385	C[CH](O[P]([O-])(=O)Cc1ccc(NC(C)=O)cc1)c2ccccc2
OpenEye OEToolkits 1.7.5	CC(c1ccccc1)OP(=O)(Cc2ccc(cc2)NC(=O)C)[O-]
OpenEye OEToolkits 1.7.5	C[C@@H](c1ccccc1)OP(=O)(Cc2ccc(cc2)NC(=O)C)[O-]
ACDLabs 10.04	O=C(Nc1ccc(cc1)CP([O-])(=O)OC(c2ccccc2)C)C

Name:

(1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE;
(1S)-1PHENYLETHYL [4-(ACETYLAMINO) BENZYL] PHOSPHATE

DrugBank:

DB08545

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).