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BioLiP

PDB CCD ID: QF7
Number of entries in BioLiP: 4
Chemical formula: C29 H38 F N5 O5 S
InChI: InChI=1S/C29H38FN5O5S/c1-16-23(41-15-32-16)18-8-6-17(7-9-18)20(13-22(37)31-5)33-25(38)21-12-19(36)14-35(21)26(39)24(28(2,3)4)34-27(40)29(30)10-11-29/h6-9,15,19-21,24,36H,10-14H2,1-5H3,(H,31,37)(H,33,38)(H,34,40)/t19-,20+,21+,24-/m1/s1
InChIKey: PTPPMFQIIPBSRV-MDAIXWLXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1c(scn1)c2ccc(cc2)C(CC(=O)NC)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)F)O
CACTVS 3.385CNC(=O)C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3)c4scnc4C
OpenEye OEToolkits 3.1.0.0Cc1c(scn1)c2ccc(cc2)[C@H](CC(=O)NC)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)F)O
CACTVS 3.385CNC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3)c4scnc4C
Name:(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-4-oxidanyl-pyrrolidine-2-carboxamide
ChEMBL: CHEMBL5283593
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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