SEQ2FUN

BioLiP

PDB CCD ID: VFO
Number of entries in BioLiP: 4
Chemical formula: C29 H36 F2 N4 O4 S
InChI: InChI=1S/C29H36F2N4O4S/c1-15-23(40-14-32-15)19-10-16-6-5-7-21(18(16)12-20(19)30)33-25(37)22-11-17(36)13-35(22)26(38)24(28(2,3)4)34-27(39)29(31)8-9-29/h10,12,14,17,21-22,24,36H,5-9,11,13H2,1-4H3,(H,33,37)(H,34,39)/t17-,21+,22+,24-/m1/s1
InChIKey: HWXXTNVUYSSVNI-IBTIQNRDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncsc1c2cc3CCC[C@H](NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C5(F)CC5)C(C)(C)C)c3cc2F
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2cc3c(cc2F)[C@H](CCC3)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C(C)(C)C)NC(=O)C5(CC5)F)O
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2cc3c(cc2F)C(CCC3)NC(=O)C4CC(CN4C(=O)C(C(C)(C)C)NC(=O)C5(CC5)F)O
CACTVS 3.385Cc1ncsc1c2cc3CCC[CH](NC(=O)[CH]4C[CH](O)CN4C(=O)[CH](NC(=O)C5(F)CC5)C(C)(C)C)c3cc2F
Name:(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-7-fluoranyl-6-(4-methyl-1,3-thiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-oxidanyl-pyrrolidine-2-carboxamide
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).