BioLiP

PDB

BioLiP

PDB CCD ID:

H76

Number of entries in BioLiP:

Chemical formula:

C7 H11 N O2

InChI:

InChI=1S/C7H11NO2/c1-3-5-7(10)6(9)4(2)8-5/h1,4-10H,2H3/t4-,5-,6+,7-/m0/s1

InChIKey:

GZJFMFYHQIVXNV-YTLHQDLWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]1N[C@@H](C#C)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2	CC1C(C(C(N1)C#C)O)O
OpenEye OEToolkits 1.9.2	C[C@H]1[C@H]([C@H]([C@@H](N1)C#C)O)O
ACDLabs 12.01	C(#C)C1NC(C)C(O)C1O
CACTVS 3.385	C[CH]1N[CH](C#C)[CH](O)[CH]1O

Name:

(2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol

ZINC:

ZINC000098208989

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).