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BioLiP

PDB CCD ID: RBC
Number of entries in BioLiP: 0
Chemical formula: C32 H32 Cl N O4
InChI: InChI=1S/C32H32ClNO4/c1-36-21-27-17-34-18-30(37-20-23-12-13-24-6-2-3-7-26(24)16-23)31(27)25-14-10-22(11-15-25)19-38-32(35)28-8-4-5-9-29(28)33/h2-16,27,30-31,34H,17-21H2,1H3/t27-,30-,31-/m0/s1
InChIKey: MDNCEOVGVRNOIK-NAYUSWPISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COCC1CNCC(C1c2ccc(cc2)COC(=O)c3ccccc3Cl)OCc4ccc5ccccc5c4
CACTVS 3.341COC[CH]1CNC[CH](OCc2ccc3ccccc3c2)[CH]1c4ccc(COC(=O)c5ccccc5Cl)cc4
ACDLabs 10.04Clc1ccccc1C(=O)OCc2ccc(cc2)C5C(CNCC5OCc4cc3ccccc3cc4)COC
CACTVS 3.341COC[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c4ccc(COC(=O)c5ccccc5Cl)cc4
OpenEye OEToolkits 1.5.0COC[C@@H]1CNC[C@@H]([C@H]1c2ccc(cc2)COC(=O)c3ccccc3Cl)OCc4ccc5ccccc5c4
Name:4-[(4R,5R)-3-(METHOXYMETHYL)-5-(2-NAPHTHYLMETHOXY)PIPERIDIN-4-YL]BENZYL 2-CHLOROBENZOATE
ChEMBL: CHEMBL1235623
ZINC: ZINC000058661272
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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