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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: GRM
Number of entries in BioLiP: 4
Chemical formula: C26 H28 N2 O3
InChI: InChI=1S/C26H28N2O3/c1-18(22-8-4-6-20-5-2-3-7-23(20)22)28-13-11-21(12-14-28)26(29)27-16-19-9-10-24-25(15-19)31-17-30-24/h2-10,15,18,21H,11-14,16-17H2,1H3,(H,27,29)/t18-/m1/s1
InChIKey: IVXBCFLWMPMSAP-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](N1CC[CH](CC1)C(=O)NCc2ccc3OCOc3c2)c4cccc5ccccc45
OpenEye OEToolkits 1.7.0C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc5c(c4)OCO5
OpenEye OEToolkits 1.7.0CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc5c(c4)OCO5
CACTVS 3.370C[C@@H](N1CC[C@@H](CC1)C(=O)NCc2ccc3OCOc3c2)c4cccc5ccccc45
ACDLabs 12.01O=C(NCc1ccc2OCOc2c1)C5CCN(C(c4c3ccccc3ccc4)C)CC5
Name:N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
ChEMBL: CHEMBL1173044
ZINC: ZINC000053243440

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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