SEQ2FUN

BioLiP

PDB CCD ID: A1IUN
Number of entries in BioLiP: 1
Chemical formula: C25 H34 Cl F2 N5 O4
InChI: InChI=1S/C25H34ClF2N5O4/c1-24(2,3)19(32-23(37)25(26,27)28)22(36)33-11-16-12-4-5-13(8-12)17(16)18(33)21(35)31-15(10-29)9-14-6-7-30-20(14)34/h4-5,10,12-19,29H,6-9,11H2,1-3H3,(H,30,34)(H,31,35)(H,32,37)/b29-10+/t12-,13+,14+,15+,16-,17+,18+,19-/m1/s1
InChIKey: FMUZFQXQNKZKNT-GFMFKEFUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)N1CC2C3CC(C2C1C(=O)NC(CC4CCNC4=O)C=N)C=C3)NC(=O)C(F)(F)Cl
CACTVS 3.385CC(C)(C)[CH](NC(=O)C(F)(F)Cl)C(=O)N1C[CH]2[CH]3C[CH](C=C3)[CH]2[CH]1C(=O)N[CH](C[CH]4CCNC4=O)C=N
CACTVS 3.385CC(C)(C)[C@H](NC(=O)C(F)(F)Cl)C(=O)N1C[C@@H]2[C@H]3C[C@H](C=C3)[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N
OpenEye OEToolkits 2.0.7[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3[C@@H]4C[C@H]([C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)Cl)C=C4
Name:(1~{S},2~{S},3~{S},6~{R},7~{R})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-4-[(2~{S})-2-[[2-chloranyl-2,2-bis(fluoranyl)ethanoyl]amino]-3,3-dimethyl-butanoyl]-4-azatricyclo[5.2.1.0^{2,6}]decane-3-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).