SEQ2FUN

BioLiP

PDB CCD ID: TXK
Number of entries in BioLiP: 2
Chemical formula: C33 H38 N2 O2
InChI: InChI=1S/C33H38N2O2/c1-2-19-34-20-16-25(23-34)9-8-24-10-12-26(13-11-24)31-30-15-14-29(36)21-28(30)22-33(17-18-33)35(31)32(37)27-6-4-3-5-7-27/h3-7,10-15,21,25,31,36H,2,8-9,16-20,22-23H2,1H3/t25-,31-/m1/s1
InChIKey: CYCOQNCXAFIALC-OOWIMERYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCN1CC[C@H](C1)CCc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
CACTVS 3.385CCCN1CC[CH](CCc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
CACTVS 3.385CCCN1CC[C@@H](CCc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
ACDLabs 12.01CCCN1CCC(C1)CCc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
OpenEye OEToolkits 2.0.7CCCN1CCC(C1)CCc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
Name:[(1'R)-6'-hydroxy-1'-(4-{2-[(3R)-1-propylpyrrolidin-3-yl]ethyl}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
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).