BioLiP

PDB

BioLiP

PDB CCD ID:

MS8

Number of entries in BioLiP:

Chemical formula:

C11 H17 N O6

InChI:

InChI=1S/C11H17NO6/c12-6(9(13)14)4-11(10(15)16)5-8-7(18-11)2-1-3-17-8/h6-8H,1-5,12H2,(H,13,14)(H,15,16)/t6-,7+,8+,11+/m0/s1

InChIKey:

RZIYCCQNKHONBB-PRKAOEEVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@@H](C[C@@]1(C[C@H]2OCCC[C@H]2O1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	C1C[C@@H]2[C@@H](C[C@](O2)(C[C@@H](C(=O)O)N)C(=O)O)OC1
CACTVS 3.341	N[CH](C[C]1(C[CH]2OCCC[CH]2O1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	C1CC2C(CC(O2)(CC(C(=O)O)N)C(=O)O)OC1
ACDLabs 10.04	O=C(O)C(N)CC2(OC1C(OCCC1)C2)C(=O)O

Name:

(2R,3aR,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid

ZINC:

ZINC000038235795

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).