BioLiP

PDB

BioLiP

PDB CCD ID:

TI0

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O8

InChI:

InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14+/m1/s1

InChIKey:

OMRLTNCLYHKQCK-RGDJUOJXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1Oc2ccc(cc2)[N+](=O)[O-])CO)O)O
CACTVS 3.385	CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2ccc(cc2)[N+]([O-])=O
OpenEye OEToolkits 2.0.7	CC(=O)NC1C(C(C(OC1Oc2ccc(cc2)[N+](=O)[O-])CO)O)O
ACDLabs 12.01	[O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(O)C(O)C1NC(C)=O
CACTVS 3.385	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc2ccc(cc2)[N+]([O-])=O

Name:

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

ZINC:

ZINC000005167486

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).