BioLiP

PDB

BioLiP

PDB CCD ID:

UWN

Number of entries in BioLiP:

Chemical formula:

C32 H43 N5 O2

InChI:

InChI=1S/C32H43N5O2/c38-31(36-20-12-27(13-21-36)34-16-4-5-17-34)25-10-11-29(30(24-25)33-26-8-2-1-3-9-26)32(39)37-22-14-28(15-23-37)35-18-6-7-19-35/h1-3,8-11,24,27-28,33H,4-7,12-23H2

InChIKey:

PQOOIERVZAXHBP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O=C(N1CCC(CC1)N2CCCC2)c3ccc(C(=O)N4CC[CH](CC4)N5CCCC5)c(Nc6ccccc6)c3
CACTVS 3.370	O=C(N1CCC(CC1)N2CCCC2)c3ccc(C(=O)N4CC[C@H](CC4)N5CCCC5)c(Nc6ccccc6)c3
ACDLabs 12.01	O=C(N2CCC(N1CCCC1)CC2)c4ccc(c(Nc3ccccc3)c4)C(=O)N6CCC(N5CCCC5)CC6
OpenEye OEToolkits 1.7.6	c1ccc(cc1)Nc2cc(ccc2C(=O)N3CCC(CC3)N4CCCC4)C(=O)N5CCC(CC5)N6CCCC6

Name:

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

ChEMBL:

CHEMBL2426364

ZINC:

ZINC000083253967

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).