SEQ2FUN

BioLiP

PDB CCD ID: A1I58
Number of entries in BioLiP: 4
Chemical formula: C27 H33 F N4 O4 S
InChI: InChI=1S/C27H33FN4O4S/c1-16(18-6-8-19(9-7-18)23-17(2)29-15-37-23)30-24(34)22-13-20(33)14-32(22)25(35)21-5-3-4-12-31(21)26(36)27(28)10-11-27/h6-9,15-16,20-22,33H,3-5,10-14H2,1-2H3,(H,30,34)/t16-,20+,21-,22-/m0/s1
InChIKey: PMUQVDYDZIRJQF-AEMJNJESSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH]2CCCCN2C(=O)C3(F)CC3)c4ccc(cc4)c5scnc5C
CACTVS 3.385C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]2CCCCN2C(=O)C3(F)CC3)c4ccc(cc4)c5scnc5C
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C4CCCCN4C(=O)C5(CC5)F)O
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H]4CCCCN4C(=O)C5(CC5)F)O
Name:(2~{S},4~{R})-1-[(2~{S})-1-(1-fluoranylcyclopropyl)carbonylpiperidin-2-yl]carbonyl-~{N}-[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-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).