BioLiP

PDB

BioLiP

PDB CCD ID:

IMQ

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2 O3

InChI:

InChI=1S/C15H18N2O3/c18-9-12-15(20)13(19)8-17(12)7-11-4-1-3-10-5-2-6-16-14(10)11/h1-6,12-13,15,18-20H,7-9H2/t12-,13+,15-/m1/s1

InChIKey:

MZDAWIBFZPTLPG-VNHYZAJKSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC[CH]1[CH](O)[CH](O)CN1Cc2cccc3cccnc23
CACTVS 3.341	OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2cccc3cccnc23
OpenEye OEToolkits 1.5.0	c1cc2cccnc2c(c1)CN3CC(C(C3CO)O)O
OpenEye OEToolkits 1.5.0	c1cc2cccnc2c(c1)C[N@]3C[C@@H]([C@@H]([C@H]3CO)O)O
ACDLabs 10.04	OCC3N(Cc2cccc1c2nccc1)CC(O)C3O

Name:

(2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3,4-diol

ChEMBL:

CHEMBL481518

ZINC:

ZINC000040935505

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).