BioLiP

PDB

BioLiP

PDB CCD ID:

A1AHC

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O7

InChI:

InChI=1S/C12H16N2O7/c13-9-11(17)10(16)8(5-15)21-12(9)20-7-3-1-6(2-4-7)14(18)19/h1-4,8-12,15-17H,5,13H2/t8-,9-,10+,11-,12+/m1/s1

InChIKey:

ZRNBGANFPXCMFT-ZIQFBCGOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)N
CACTVS 3.385	N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc2ccc(cc2)[N+]([O-])=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)N
CACTVS 3.385	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2ccc(cc2)[N+]([O-])=O
ACDLabs 12.01	[O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(O)C(O)C1N

Name:

4-nitrophenyl 2-amino-2-deoxy-alpha-D-galactopyranoside

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).