BioLiP

PDB

BioLiP

PDB CCD ID:

R8P

Number of entries in BioLiP:

Chemical formula:

C8 H9 N O3

InChI:

InChI=1S/C8H9NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3/t6-/m0/s1

InChIKey:

CRJFHXYELTYDSG-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H](c1ccc(cc1)[N+](=O)[O-])O
CACTVS 3.385	C[CH](O)c1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 2.0.6	CC(c1ccc(cc1)[N+](=O)[O-])O
CACTVS 3.385	C[C@H](O)c1ccc(cc1)[N+]([O-])=O
ACDLabs 12.01	c1cc(ccc1[N+]([O-])=O)C(C)O

Name:

(1S)-1-(4-nitrophenyl)ethan-1-ol

ZINC:

ZINC000013546082

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).