SEQ2FUN

BioLiP

PDB CCD ID: A1AO4
Number of entries in BioLiP: 1
Chemical formula: C27 H22 F N O3
InChI: InChI=1S/C27H22FNO3/c1-16-20-15-19(28)12-13-21(20)29-25(16)23(18-10-6-3-7-11-18)24-26(30)22(32-27(24)31)14-17-8-4-2-5-9-17/h2-13,15,22-23,29-30H,14H2,1H3/t22-,23-/m1/s1
InChIKey: QPBGSPJKZSCMQU-DHIUTWEWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2cc(ccc2[nH]c1[C@H](c3ccccc3)C4=C([C@H](OC4=O)Cc5ccccc5)O)F
ACDLabs 12.01Fc1cc2c(C)c([NH]c2cc1)C(C=1C(=O)OC(Cc2ccccc2)C=1O)c1ccccc1
CACTVS 3.385Cc1c([nH]c2ccc(F)cc12)[CH](c3ccccc3)C4=C(O)[CH](Cc5ccccc5)OC4=O
OpenEye OEToolkits 2.0.7Cc1c2cc(ccc2[nH]c1C(c3ccccc3)C4=C(C(OC4=O)Cc5ccccc5)O)F
CACTVS 3.385Cc1c([nH]c2ccc(F)cc12)[C@H](c3ccccc3)C4=C(O)[C@@H](Cc5ccccc5)OC4=O
Name:(5R)-5-benzyl-3-[(R)-(5-fluoro-3-methyl-1H-indol-2-yl)(phenyl)methyl]-4-hydroxyfuran-2(5H)-one
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).