BioLiP

PDB

BioLiP

PDB CCD ID:

4UG

Number of entries in BioLiP:

Chemical formula:

C9 H15 N3 O2

InChI:

InChI=1S/C9H15N3O2/c10-5-8(13)7(11)4-6-2-1-3-12-9(6)14/h6-8,13H,1-4,11H2,(H,12,14)/t6-,7-,8-/m0/s1

InChIKey:

POGZGLVXTKFCJL-FXQIFTODSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](C[C@@H]1CCCNC1=O)[C@@H](O)C#N
OpenEye OEToolkits 2.0.4	C1C[C@H](C(=O)NC1)C[C@@H]([C@H](C#N)O)N
CACTVS 3.385	N[CH](C[CH]1CCCNC1=O)[CH](O)C#N
OpenEye OEToolkits 2.0.4	C1CC(C(=O)NC1)CC(C(C#N)O)N

Name:

(2~{R},3~{S})-3-azanyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butanenitrile

ZINC:

ZINC000263620898

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).