BioLiP

PDB

BioLiP

PDB CCD ID:

1KN

Number of entries in BioLiP:

Chemical formula:

C12 H17 N O3

InChI:

InChI=1S/C12H17NO3/c1-7-11(14)12(15)10(13-7)8-3-5-9(16-2)6-4-8/h3-7,10-15H,1-2H3/t7-,10-,11+,12-/m0/s1

InChIKey:

RMKWLQBEDHKISQ-VKZDFBPFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@H]1[C@H]([C@H]([C@@H](N1)c2ccc(cc2)OC)O)O
ACDLabs 12.01	OC2C(c1ccc(OC)cc1)NC(C)C2O
OpenEye OEToolkits 1.7.6	CC1C(C(C(N1)c2ccc(cc2)OC)O)O
CACTVS 3.370	COc1ccc(cc1)[CH]2N[CH](C)[CH](O)[CH]2O
CACTVS 3.370	COc1ccc(cc1)[C@@H]2N[C@@H](C)[C@@H](O)[C@H]2O

Name:

(2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3,4-diol;
N-desmethyl-4-epi-(+)-Codonopsinine

ZINC:

ZINC000095921319

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).