SEQ2FUN

BioLiP

PDB CCD ID: A1AOS
Number of entries in BioLiP: 2
Chemical formula: C30 H27 F N2 O4
InChI: InChI=1S/C30H27FN2O4/c1-18(34)32-16-15-23-22-14-13-21(31)17-24(22)33-27(23)25(19-9-5-3-6-10-19)26-28(35)30(2,37-29(26)36)20-11-7-4-8-12-20/h3-14,17,25,33,35H,15-16H2,1-2H3,(H,32,34)/t25-,30-/m1/s1
InChIKey: VLNFEBFEDUBDFH-FYBSXPHGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NCCc1c([nH]c2cc(F)ccc12)[CH](c3ccccc3)C4=C(O)[C](C)(OC4=O)c5ccccc5
ACDLabs 12.01CC1(OC(=O)C(=C1O)C(c1ccccc1)c1[NH]c2cc(F)ccc2c1CCNC(C)=O)c1ccccc1
CACTVS 3.385CC(=O)NCCc1c([nH]c2cc(F)ccc12)[C@H](c3ccccc3)C4=C(O)[C@](C)(OC4=O)c5ccccc5
OpenEye OEToolkits 2.0.7CC(=O)NCCc1c2ccc(cc2[nH]c1C(c3ccccc3)C4=C(C(OC4=O)(C)c5ccccc5)O)F
OpenEye OEToolkits 2.0.7CC(=O)NCCc1c2ccc(cc2[nH]c1[C@H](c3ccccc3)C4=C([C@@](OC4=O)(C)c5ccccc5)O)F
Name:N-(2-{6-fluoro-2-[(R)-[(5R)-4-hydroxy-5-methyl-2-oxo-5-phenyl-2,5-dihydrofuran-3-yl](phenyl)methyl]-1H-indol-3-yl}ethyl)acetamide
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).