BioLiP

PDB

BioLiP

PDB CCD ID:

6P9

Number of entries in BioLiP:

Chemical formula:

C36 H51 N5 O2

InChI:

InChI=1S/C36H51N5O2/c42-35(40-24-14-29(15-25-40)12-22-38-18-4-5-19-38)31-10-11-33(34(28-31)37-32-8-2-1-3-9-32)36(43)41-26-16-30(17-27-41)13-23-39-20-6-7-21-39/h1-3,8-11,28-30,37H,4-7,12-27H2

InChIKey:

MJSAAVJPPGYWEY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1CC(CCN1C(=O)c5c(Nc2ccccc2)cc(C(=O)N4CCC(CCN3CCCC3)CC4)cc5)CCN6CCCC6
OpenEye OEToolkits 2.0.4	c1ccc(cc1)Nc2cc(ccc2C(=O)N3CCC(CC3)CCN4CCCC4)C(=O)N5CCC(CC5)CCN6CCCC6
CACTVS 3.385	O=C(N1CC[CH](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[CH](CCN5CCCC5)CC4)c(Nc6ccccc6)c3
CACTVS 3.385	O=C(N1CC[C@H](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[C@H](CCN5CCCC5)CC4)c(Nc6ccccc6)c3

Name:

[2-(phenylamino)-1,4-phenylene]bis({4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methanone)

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).