BioLiP

PDB

BioLiP

PDB CCD ID:

K80

Number of entries in BioLiP:

Chemical formula:

C12 H17 N O2

InChI:

InChI=1S/C12H17NO2/c1-7-3-5-9(6-4-7)10-12(15)11(14)8(2)13-10/h3-6,8,10-15H,1-2H3/t8-,10-,11+,12-/m0/s1

InChIKey:

VSLJKQDKGOXAQN-IXLVHKGHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)[C@H]2[C@@H]([C@@H]([C@@H](N2)C)O)O
CACTVS 3.370	C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2ccc(C)cc2
ACDLabs 12.01	OC2C(c1ccc(cc1)C)NC(C)C2O
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)C2C(C(C(N2)C)O)O
CACTVS 3.370	C[CH]1N[CH]([CH](O)[CH]1O)c2ccc(C)cc2

Name:

(2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol

ZINC:

ZINC000095920551

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).