BioLiP

PDB

BioLiP

PDB CCD ID:

ATX

Number of entries in BioLiP:

Chemical formula:

C9 H15 N3 O2

InChI:

InChI=1S/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1

InChIKey:

PVDZDTVFUVTTDU-YFKPBYRVSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c1nnc(o1)C(C)(C)C)C(N)C
OpenEye OEToolkits 1.5.0	C[C@@H](C(=O)c1nnc(o1)C(C)(C)C)N
CACTVS 3.341	C[C@H](N)C(=O)c1oc(nn1)C(C)(C)C
OpenEye OEToolkits 1.5.0	CC(C(=O)c1nnc(o1)C(C)(C)C)N
CACTVS 3.341	C[CH](N)C(=O)c1oc(nn1)C(C)(C)C

Name:

(2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE;
2-ALANYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE

DrugBank:

DB07391

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).