SEQ2FUN

BioLiP

PDB CCD ID: TX9
Number of entries in BioLiP: 2
Chemical formula: C34 H40 N2 O3
InChI: InChI=1S/C34H40N2O3/c1-2-3-7-19-35-20-16-25(23-35)24-39-30-13-10-26(11-14-30)32-31-15-12-29(37)21-28(31)22-34(17-18-34)36(32)33(38)27-8-5-4-6-9-27/h4-6,8-15,21,25,32,37H,2-3,7,16-20,22-24H2,1H3/t25-,32+/m0/s1
InChIKey: IJSGCDMEERVARD-ZOYWYXQUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCN1CC[C@@H](C1)COc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
ACDLabs 12.01CCCCCN1CCC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
OpenEye OEToolkits 2.0.7CCCCCN1CCC(C1)COc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
CACTVS 3.385CCCCCN1CC[CH](COc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
CACTVS 3.385CCCCCN1CC[C@H](COc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
Name:[(1'R)-6'-hydroxy-1'-(4-{[(3S)-1-pentylpyrrolidin-3-yl]methoxy}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).