SEQ2FUN

BioLiP

PDB CCD ID: BOV
Number of entries in BioLiP: 2
Chemical formula: C22 H27 F2 N5 O4
InChI: InChI=1S/C22H27F2N5O4/c1-12(2)8-17(27-21(32)18-9-14-15(24)4-3-5-16(14)26-18)22(33)28-29(19(30)10-23)11-13-6-7-25-20(13)31/h3-5,9,12-13,17,26H,6-8,10-11H2,1-2H3,(H,25,31)(H,27,32)(H,28,33)/t13-,17-/m0/s1
InChIKey: MRCDFPNCOHGYQJ-GUYCJALGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)c1[nH]c2cccc(F)c2c1)C(=O)NN(C[C@@H]3CCNC3=O)C(=O)CF
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NN(CC1CCNC1=O)C(=O)CF)NC(=O)c2cc3c([nH]2)cccc3F
CACTVS 3.385CC(C)C[CH](NC(=O)c1[nH]c2cccc(F)c2c1)C(=O)NN(C[CH]3CCNC3=O)C(=O)CF
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)NN(C[C@@H]1CCNC1=O)C(=O)CF)NC(=O)c2cc3c([nH]2)cccc3F
Name:4-fluoranyl-~{N}-[(2~{S})-1-[2-(2-fluoranylethanoyl)-2-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-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).