BioLiP

PDB

BioLiP

PDB CCD ID:

GYU

Number of entries in BioLiP:

Chemical formula:

C12 H22 N2 O7

InChI:

InChI=1S/C12H22N2O7/c1-3-4-13-12(19)21-11-8(14-6(2)16)10(18)9(17)7(5-15)20-11/h7-11,15,17-18H,3-5H2,1-2H3,(H,13,19)(H,14,16)/t7-,8-,9-,10-,11-/m1/s1

InChIKey:

WEAGJSCGQDTQRE-ISUQUUIWSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCNC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
OpenEye OEToolkits 1.5.0	CCCNC(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C
OpenEye OEToolkits 1.5.0	CCCNC(=O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C
CACTVS 3.341	CCCNC(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
ACDLabs 10.04	O=C(OC1OC(C(O)C(O)C1NC(=O)C)CO)NCCC

Name:

2-acetamido-2-deoxy-1-O-(propylcarbamoyl)-alpha-D-glucopyranose;
2-(ACETYLAMINO)-2-DEOXY-1-O-(PROPYLCARBAMOYL)-ALPHA-D-GLUCOPYRANOSE;
N-acetyl-1-O-(propylcarbamoyl)-alpha-D-glucosamine;
2-acetamido-2-deoxy-1-O-(propylcarbamoyl)-alpha-D-glucose;
2-acetamido-2-deoxy-1-O-(propylcarbamoyl)-D-glucose;
2-acetamido-2-deoxy-1-O-(propylcarbamoyl)-glucose

ZINC:

ZINC000064417425

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).