BioLiP

PDB

BioLiP

PDB CCD ID:

RPF

Number of entries in BioLiP:

Chemical formula:

C31 H37 N3 O5

InChI:

InChI=1S/C31H37N3O5/c1-36-30-8-3-2-6-24(30)21-37-16-5-17-38-27-13-10-25(11-14-27)34-26(19-32-20-31(34)35)22-39-28-12-9-23-7-4-15-33-29(23)18-28/h2-3,6,8-14,18,26,32-33H,4-5,7,15-17,19-22H2,1H3/t26-/m0/s1

InChIKey:

JXFXZCANEQOOHW-SANMLTNESA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccccc1COCCCOc2ccc(cc2)N3[C@@H](CNCC3=O)COc4ccc5CCCNc5c4
ACDLabs 10.04	O=C5N(c2ccc(OCCCOCc1ccccc1OC)cc2)C(COc4ccc3c(NCCC3)c4)CNC5
OpenEye OEToolkits 1.5.0	COc1ccccc1COCCCOc2ccc(cc2)N3C(CNCC3=O)COc4ccc5c(c4)NCCC5
OpenEye OEToolkits 1.5.0	COc1ccccc1COCCCOc2ccc(cc2)N3[C@@H](CNCC3=O)COc4ccc5c(c4)NCCC5
CACTVS 3.341	COc1ccccc1COCCCOc2ccc(cc2)N3[CH](CNCC3=O)COc4ccc5CCCNc5c4

Name:

1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE

ChEMBL:

CHEMBL434956

ZINC:

ZINC000053267789

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).