SEQ2FUN

BioLiP

PDB CCD ID: QF3
Number of entries in BioLiP: 4
Chemical formula: C29 H38 N4 O6 S
InChI: InChI=1S/C29H38N4O6S/c1-16(2)26(25-11-17(3)32-39-25)29(36)33-14-21(34)13-23(33)28(35)31-18(4)22-8-7-20(27-19(5)30-15-40-27)12-24(22)38-10-9-37-6/h7-8,11-12,15-16,18,21,23,26,34H,9-10,13-14H2,1-6H3,(H,31,35)/t18-,21+,23-,26+/m0/s1
InChIKey: VMVWCWSHAYNZLZ-CVGMMOOQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCOc1cc(ccc1[CH](C)NC(=O)[CH]2C[CH](O)CN2C(=O)[CH](C(C)C)c3onc(C)c3)c4scnc4C
OpenEye OEToolkits 3.1.0.0Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C)c3ccc(cc3OCCOC)c4c(ncs4)C)O
OpenEye OEToolkits 3.1.0.0Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NC(C)c3ccc(cc3OCCOC)c4c(ncs4)C)O
CACTVS 3.385COCCOc1cc(ccc1[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)c3onc(C)c3)c4scnc4C
Name:(2~{S},4~{R})-~{N}-[(1~{S})-1-[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-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).