BioLiP

PDB

BioLiP

PDB CCD ID:

RBC

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	COCC1CNCC(C1c2ccc(cc2)COC(=O)c3ccccc3Cl)OCc4ccc5ccccc5c4
CACTVS 3.341	COC[CH]1CNC[CH](OCc2ccc3ccccc3c2)[CH]1c4ccc(COC(=O)c5ccccc5Cl)cc4
ACDLabs 10.04	Clc1ccccc1C(=O)OCc2ccc(cc2)C5C(CNCC5OCc4cc3ccccc3cc4)COC
CACTVS 3.341	COC[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c4ccc(COC(=O)c5ccccc5Cl)cc4
OpenEye OEToolkits 1.5.0	COC[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, 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).