BioLiP

PDB

BioLiP

PDB CCD ID:

BEU

Number of entries in BioLiP:

Chemical formula:

C9 H16 N2 O4

InChI:

InChI=1S/C9H16N2O4/c1-4(13)11-7-6(10)2-5(3-12)8(14)9(7)15/h2,6-9,12,14-15H,3,10H2,1H3,(H,11,13)/t6-,7+,8-,9-/m1/s1

InChIKey:

WWUMIYBLWZAJTD-BZNPZCIMSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=O)N[C@H]1[C@H](N)C=C(CO)[C@@H](O)[C@@H]1O
ACDLabs 10.04	O=C(NC1C(C=C(C(O)C1O)CO)N)C
OpenEye OEToolkits 1.5.0	CC(=O)N[C@H]1[C@@H](C=C([C@H]([C@@H]1O)O)CO)N
CACTVS 3.341	CC(=O)N[CH]1[CH](N)C=C(CO)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0	CC(=O)NC1C(C=C(C(C1O)O)CO)N

Name:

N-[(1S,2R,5R,6R)-2-AMINO-5,6-DIHYDROXY-4-(HYDROXYMETHYL)CYCLOHEX-3-EN-1-YL]ACETAMIDE;
2-ACETYLAMINO-2-DEOXY-1-EPIVALIENAMINE

ZINC:

ZINC000016052248

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).