BioLiP

PDB

BioLiP

PDB CCD ID:

D8J

Number of entries in BioLiP:

Chemical formula:

C12 H15 F N2 O3

InChI:

InChI=1S/C12H15FN2O3/c13-8-3-1-7(2-4-8)12(17)15-5-10-11(16)9(14)6-18-10/h1-4,9-11,16H,5-6,14H2,(H,15,17)/t9-,10-,11+/m1/s1

InChIKey:

FDPRGBDPIJLPIW-MXWKQRLJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH]1CO[CH](CNC(=O)c2ccc(F)cc2)[CH]1O
CACTVS 3.385	N[C@@H]1CO[C@H](CNC(=O)c2ccc(F)cc2)[C@H]1O
ACDLabs 12.01	c1cc(F)ccc1C(=O)NCC2C(O)C(N)CO2
OpenEye OEToolkits 2.0.6	c1cc(ccc1C(=O)NC[C@@H]2[C@H]([C@@H](CO2)N)O)F
OpenEye OEToolkits 2.0.6	c1cc(ccc1C(=O)NCC2C(C(CO2)N)O)F

Name:

2-amino-1,4-anhydro-2,5-dideoxy-5-[(4-fluorobenzene-1-carbonyl)amino]-D-arabinitol

ZINC:

ZINC000078931563

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).