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BioLiP

PDB CCD ID: TZ3
Number of entries in BioLiP: 2
Chemical formula: C32 H36 N2 O2 S
InChI: InChI=1S/C32H36N2O2S/c1-2-17-33-18-14-23(21-33)22-37-28-11-8-24(9-12-28)30-29-13-10-27(35)19-26(29)20-32(15-16-32)34(30)31(36)25-6-4-3-5-7-25/h3-13,19,23,30,35H,2,14-18,20-22H2,1H3/t23-,30+/m0/s1
InChIKey: FFOWVMHPRGKVKO-YUDQIZAISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCN1CCC(C1)CSc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
OpenEye OEToolkits 2.0.7CCCN1CC[C@@H](C1)CSc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
ACDLabs 12.01CCCN1CCC(C1)CSc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
CACTVS 3.385CCCN1CC[CH](CSc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
CACTVS 3.385CCCN1CC[C@H](CSc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
Name:{(1'R)-6'-hydroxy-1'-[4-({[(3S)-1-propylpyrrolidin-3-yl]methyl}sulfanyl)phenyl]-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl}(phenyl)methanone
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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