BioLiP

PDB

BioLiP

PDB CCD ID:

A1L7W

Number of entries in BioLiP:

Chemical formula:

C16 H16 N6 O2

InChI:

InChI=1S/C16H16N6O2/c17-7-11-2-1-3-13(6-11)15-20-21-16(24-15)14(23)19-8-12-4-5-22(9-12)10-18/h1-3,6,10,12,18H,4-5,8-9H2,(H,19,23)/b18-10-/t12-/m0/s1

InChIKey:

WRBUPGZBRUFZCK-XACIZNRCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C\N1CC[C@H](C1)CNC(=O)c2nnc(o2)c3cccc(c3)C#N
CACTVS 3.385	N=CN1CC[CH](CNC(=O)c2oc(nn2)c3cccc(c3)C#N)C1
CACTVS 3.385	N=CN1CC[C@@H](CNC(=O)c2oc(nn2)c3cccc(c3)C#N)C1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)c2nnc(o2)C(=O)NCC3CCN(C3)C=N)C#N

Name:

5-(3-cyanophenyl)-~{N}-[[(3~{S})-1-(iminomethyl)pyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide

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).