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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: DGW
Number of entries in BioLiP: 2
Chemical formula: C24 H29 Cl2 N O
InChI: InChI=1S/C24H29Cl2NO/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26/h2-7,17-18,23,28H,8-15H2,1H3/t17-,23-/m0/s1
InChIKey: OHRDCQFCAWLDBP-SBUREZEXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc2[C@@H](O)C[C@H](CCc12)CN3CC[C@@H](CC3)c4c(Cl)cccc4Cl
OpenEye OEToolkits 1.9.2Cc1cccc2c1CC[C@@H](C[C@@H]2O)CN3CCC(CC3)c4c(cccc4Cl)Cl
CACTVS 3.385Cc1cccc2[CH](O)C[CH](CCc12)CN3CC[CH](CC3)c4c(Cl)cccc4Cl
ACDLabs 12.01Clc1cccc(Cl)c1C2CCN(CC2)CC4CC(O)c3cccc(c3CC4)C
OpenEye OEToolkits 1.9.2Cc1cccc2c1CCC(CC2O)CN3CCC(CC3)c4c(cccc4Cl)Cl
Name:(5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
ChEMBL: CHEMBL559569
ZINC: ZINC000003964905

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).
  • 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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