SEQ2FUN

BioLiP

PDB CCD ID: 81G
Number of entries in BioLiP: 4
Chemical formula: C21 H21 F N4 O2 S
InChI: InChI=1S/C21H21FN4O2S/c1-12-15(11-23-26-12)17-10-16-18(29-17)19(27)25-21(24-16)8-6-20(28,7-9-21)13-2-4-14(22)5-3-13/h2-5,10-11,24,28H,6-9H2,1H3,(H,23,26)(H,25,27)/t20-,21+
InChIKey: NCRZDERILSVITP-OYRHEFFESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1[nH]ncc1c2sc3C(=O)N[C]4(CC[C](O)(CC4)c5ccc(F)cc5)Nc3c2
ACDLabs 12.01n5ncc(c1sc4c(c1)NC2(CCC(CC2)(O)c3ccc(cc3)F)NC4=O)c5C
OpenEye OEToolkits 2.0.6Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC4(N3)CCC(CC4)(c5ccc(cc5)F)O
CACTVS 3.385Cc1[nH]ncc1c2sc3C(=O)N[C@]4(CC[C@@](O)(CC4)c5ccc(F)cc5)Nc3c2
Name:(1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one
ChEMBL: CHEMBL4213805
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).