BioLiP

PDB

BioLiP

PDB CCD ID:

EAT

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O2

InChI:

InChI=1S/C12H15N3O2/c1-6-10(16)11(17)9(13-6)12-14-7-4-2-3-5-8(7)15-12/h2-6,9-11,13,16-17H,1H3,(H,14,15)/t6-,9+,10+,11-/m0/s1

InChIKey:

WKDUAKZZRFRSAE-HCPDIIQCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC3C(c2nc1ccccc1n2)NC(C)C3O
OpenEye OEToolkits 1.7.6	CC1C(C(C(N1)c2[nH]c3ccccc3n2)O)O
OpenEye OEToolkits 1.7.6	C[C@H]1[C@H]([C@H]([C@@H](N1)c2[nH]c3ccccc3n2)O)O
CACTVS 3.370	C[CH]1N[CH]([CH](O)[CH]1O)c2[nH]c3ccccc3n2
CACTVS 3.370	C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2[nH]c3ccccc3n2

Name:

(2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolidine-3,4-diol

ChEMBL:

CHEMBL2407928

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).