BioLiP

PDB

BioLiP

PDB CCD ID:

3TP

Number of entries in BioLiP:

Chemical formula:

C17 H22 N4 O4 S

InChI:

InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1

InChIKey:

SQCDMTZMCHZYGO-FZMZJTMJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(c1nc(no1)c2ccc(cc2)S(=O)(=O)C)C(C(=O)N3CCCC3)N
OpenEye OEToolkits 1.5.0	C[C@H](c1nc(no1)c2ccc(cc2)S(=O)(=O)C)[C@@H](C(=O)N3CCCC3)N
ACDLabs 10.04	O=C(N1CCCC1)C(N)C(c2nc(no2)c3ccc(cc3)S(=O)(=O)C)C
CACTVS 3.341	C[C@@H]([C@H](N)C(=O)N1CCCC1)c2onc(n2)c3ccc(cc3)[S](C)(=O)=O
CACTVS 3.341	C[CH]([CH](N)C(=O)N1CCCC1)c2onc(n2)c3ccc(cc3)[S](C)(=O)=O

Name:

(2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE

ChEMBL:

CHEMBL374936

DrugBank:

DB07067

ZINC:

ZINC000014948434

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).