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BioLiP

PDB CCD ID: I02
Number of entries in BioLiP: 1
Chemical formula: C28 H30 F N5 O4 S
InChI: InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1
InChIKey: QEJSJQVKMSAHHX-KWMCUTETSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@@H](NC(=O)c1cc(cc(c1)c2oc(nn2)[C@](C)(N)Cc3ccccc3)N(C)[S](C)(=O)=O)c4ccc(F)cc4
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)c3nnc(o3)C(C)(Cc4ccccc4)N
ACDLabs 10.04Fc1ccc(cc1)C(NC(=O)c4cc(c2nnc(o2)C(N)(C)Cc3ccccc3)cc(N(C)S(=O)(=O)C)c4)C
OpenEye OEToolkits 1.5.0C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)c3nnc(o3)[C@@](C)(Cc4ccccc4)N
CACTVS 3.341C[CH](NC(=O)c1cc(cc(c1)c2oc(nn2)[C](C)(N)Cc3ccccc3)N(C)[S](C)(=O)=O)c4ccc(F)cc4
Name:3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE
ChEMBL: CHEMBL219601
ZINC: ZINC000010339564
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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