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BioLiP

PDB CCD ID: 3TP
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(c1nc(no1)c2ccc(cc2)S(=O)(=O)C)C(C(=O)N3CCCC3)N
OpenEye OEToolkits 1.5.0C[C@H](c1nc(no1)c2ccc(cc2)S(=O)(=O)C)[C@@H](C(=O)N3CCCC3)N
ACDLabs 10.04O=C(N1CCCC1)C(N)C(c2nc(no2)c3ccc(cc3)S(=O)(=O)C)C
CACTVS 3.341C[C@@H]([C@H](N)C(=O)N1CCCC1)c2onc(n2)c3ccc(cc3)[S](C)(=O)=O
CACTVS 3.341C[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, Peter L 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).

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