SEQ2FUN

BioLiP

PDB CCD ID: V1D
Number of entries in BioLiP: 3
Chemical formula: C24 H30 F N5 O4
InChI: InChI=1S/C24H30FN5O4/c1-30-14-16(15-30)23(31)28-19(9-3-2-6-11-24(32,33)21-10-12-34-29-21)22-26-13-20(27-22)17-7-4-5-8-18(17)25/h4-5,7-8,10,12-13,16,19,32-33H,2-3,6,9,11,14-15H2,1H3,(H,26,27)(H,28,31)/t19-/m0/s1
InChIKey: KTQGXHKWGKIKPU-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CC(C1)C(=O)N[CH](CCCCCC(O)(O)c2ccon2)c3[nH]cc(n3)c4ccccc4F
CACTVS 3.385CN1CC(C1)C(=O)N[C@@H](CCCCCC(O)(O)c2ccon2)c3[nH]cc(n3)c4ccccc4F
OpenEye OEToolkits 2.0.7CN1CC(C1)C(=O)NC(CCCCCC(c2ccon2)(O)O)c3[nH]cc(n3)c4ccccc4F
OpenEye OEToolkits 2.0.7CN1CC(C1)C(=O)N[C@@H](CCCCCC(c2ccon2)(O)O)c3[nH]cc(n3)c4ccccc4F
ACDLabs 12.01Fc1ccccc1c2cnc(n2)C(NC(C3CN(C)C3)=O)CCCCCC(c4ccon4)(O)O
Name:N-[(1S)-1-[4-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-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).