BioLiP

PDB

BioLiP

PDB CCD ID:

Q2L

Number of entries in BioLiP:

Chemical formula:

C23 H20 N2 O3

InChI:

InChI=1S/C23H20N2O3/c1-28-21-14-8-6-11-17(21)19(15-25(26)27)22-18-12-5-7-13-20(18)24-23(22)16-9-3-2-4-10-16/h2-14,19,24H,15H2,1H3/t19-/m0/s1

InChIKey:

RHDQEIKBUOYTCY-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccccc1[C@H](C[N+]([O-])=O)c2c([nH]c3ccccc23)c4ccccc4
OpenEye OEToolkits 2.0.7	COc1ccccc1[C@H](C[N+](=O)[O-])c2c3ccccc3[nH]c2c4ccccc4
CACTVS 3.385	COc1ccccc1[CH](C[N+]([O-])=O)c2c([nH]c3ccccc23)c4ccccc4
OpenEye OEToolkits 2.0.7	COc1ccccc1C(C[N+](=O)[O-])c2c3ccccc3[nH]c2c4ccccc4

Name:

3-[(1R)-1-(2-methoxyphenyl)-2-nitro-ethyl]-2-phenyl-1H-indole

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).