BioLiP

PDB

BioLiP

PDB CCD ID:

Q2B

Number of entries in BioLiP:

Chemical formula:

C20 H16 N2 O3

InChI:

InChI=1S/C20H16N2O3/c23-22(24)13-16(18-11-6-12-25-18)19-15-9-4-5-10-17(15)21-20(19)14-7-2-1-3-8-14/h1-12,16,21H,13H2/t16-/m0/s1

InChIKey:

RYOZXDJCTOEOFN-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2c(c3ccccc3[nH]2)C(C[N+](=O)[O-])c4ccco4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2c(c3ccccc3[nH]2)[C@@H](C[N+](=O)[O-])c4ccco4
CACTVS 3.385	[O-][N+](=O)C[CH](c1occc1)c2c([nH]c3ccccc23)c4ccccc4
CACTVS 3.385	[O-][N+](=O)C[C@@H](c1occc1)c2c([nH]c3ccccc23)c4ccccc4

Name:

3-[(1S)-1-(furan-2-yl)-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).