SEQ2FUN

BioLiP

PDB CCD ID: FJC
Number of entries in BioLiP: 1
Chemical formula: C25 H25 F N4 O4
InChI: InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1
InChIKey: HCRBVFBQANEDDM-CUWPLCDZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cccc(C[CH](NC(=O)c2[nH]c3ccccc3c2)C(=O)N[CH](C[CH]4CCNC4=O)C=O)c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc([nH]2)C(=O)NC(Cc3cccc(c3)F)C(=O)NC(CC4CCNC4=O)C=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc([nH]2)C(=O)N[C@@H](Cc3cccc(c3)F)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O
CACTVS 3.385Fc1cccc(C[C@H](NC(=O)c2[nH]c3ccccc3c2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O)c1
Name:~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide
ChEMBL: CHEMBL4764751
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).