BioLiP

PDB

BioLiP

PDB CCD ID:

A2T

Number of entries in BioLiP:

Chemical formula:

C35 H48 N4 O

InChI:

InChI=1S/C35H48N4O/c1-5-6-7-8-29-9-13-31(14-10-29)35(40)39(34-20-25-38(26-21-34)24-19-28(2)3)27-30-11-15-32(16-12-30)37(4)33-17-22-36-23-18-33/h9-18,22-23,28,34H,5-8,19-21,24-27H2,1-4H3

InChIKey:

WRFRQUOWNCJODU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CCC(C)C)CC4
OpenEye OEToolkits 1.5.0	CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CC4)CCC(C)C
ACDLabs 10.04	O=C(c1ccc(cc1)CCCCC)N(C2CCN(CCC(C)C)CC2)Cc4ccc(N(c3ccncc3)C)cc4

Name:

N-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDIN-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE

ChEMBL:

CHEMBL1230705

ZINC:

ZINC000038528081

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).