SEQ2FUN

BioLiP

PDB CCD ID: H8K
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N3 O2
InChI: InChI=1S/C21H23N3O2/c25-17-4-2-16(3-5-17)22-11-13-1-6-18-15(9-13)10-19-20(23-24-21(18)19)14-7-8-26-12-14/h1,6-9,12,16-17,22,25H,2-5,10-11H2,(H,23,24)/t16-,17-
InChIKey: MQYHCTJCBXXBCX-QAQDUYKDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n3c2c1ccc(cc1Cc2c(n3)c4ccoc4)CNC5CCC(O)CC5
OpenEye OEToolkits 1.7.6c1cc-2c(cc1CNC3CCC(CC3)O)Cc4c2n[nH]c4c5ccoc5
CACTVS 3.370O[C@H]1CC[C@@H](CC1)NCc2ccc3c(Cc4c([nH]nc34)c5cocc5)c2
CACTVS 3.370O[CH]1CC[CH](CC1)NCc2ccc3c(Cc4c([nH]nc34)c5cocc5)c2
Name:trans-4-({[3-(furan-3-yl)-2,4-dihydroindeno[1,2-c]pyrazol-6-yl]methyl}amino)cyclohexanol
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).