BioLiP

PDB

BioLiP

PDB CCD ID:

A1CF3

Number of entries in BioLiP:

Chemical formula:

C10 H14 N2 O7

InChI:

InChI=1S/C10H14N2O7/c1-4(13)12-8-5(14)2-6(19-10(8)18)9(17)11-3-7(15)16/h2,5,8,10,14,18H,3H2,1H3,(H,11,17)(H,12,13)(H,15,16)/t5-,8-,10+/m0/s1

InChIKey:

BYMVJFKYBLIJJJ-BUMCKTDNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N[C@@H]1[C@H](O)OC(=C[C@@H]1O)C(=O)NCC(O)=O
OpenEye OEToolkits 3.1.0.0	CC(=O)N[C@H]1[C@H](C=C(O[C@H]1O)C(=O)NCC(=O)O)O
OpenEye OEToolkits 3.1.0.0	CC(=O)NC1C(C=C(OC1O)C(=O)NCC(=O)O)O
CACTVS 3.385	CC(=O)N[CH]1[CH](O)OC(=C[CH]1O)C(=O)NCC(O)=O
ACDLabs 14.52	OC1OC(=CC(O)C1NC(C)=O)C(=O)NCC(=O)O

Name:

{[(2R,3S,4S)-3-acetamido-2,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino}acetic acid (non-preferred name)

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).