BioLiP

PDB

BioLiP

PDB CCD ID:

A1AJB

Number of entries in BioLiP:

Chemical formula:

C43 H58 F N5 O3

InChI:

InChI=1S/C43H58FN5O3/c1-4-49(5-2)43(52)38-30-35(19-20-39(38)44)36-26-34(31-48-24-22-47(23-25-48)21-13-12-16-32-14-8-6-9-15-32)27-37(29-36)41(50)46-40(42(51)45-3)28-33-17-10-7-11-18-33/h6,8-9,14-15,19-20,26-27,29-30,33,40H,4-5,7,10-13,16-18,21-25,28,31H2,1-3H3,(H,45,51)(H,46,50)

InChIKey:

FKAGLAAYWOYHPB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)C(=O)c1cc(ccc1F)c2cc(CN3CCN(CCCCc4ccccc4)CC3)cc(c2)C(=O)N[CH](CC5CCCCC5)C(=O)NC
OpenEye OEToolkits 2.0.7	CCN(CC)C(=O)c1cc(ccc1F)c2cc(cc(c2)C(=O)NC(CC3CCCCC3)C(=O)NC)CN4CCN(CC4)CCCCc5ccccc5
OpenEye OEToolkits 2.0.7	CCN(CC)C(=O)c1cc(ccc1F)c2cc(cc(c2)C(=O)N[C@H](CC3CCCCC3)C(=O)NC)CN4CCN(CC4)CCCCc5ccccc5
CACTVS 3.385	CCN(CC)C(=O)c1cc(ccc1F)c2cc(CN3CCN(CCCCc4ccccc4)CC3)cc(c2)C(=O)N[C@H](CC5CCCCC5)C(=O)NC
ACDLabs 12.01	CCN(CC)C(=O)c1cc(ccc1F)c1cc(cc(c1)C(=O)NC(CC1CCCCC1)C(=O)NC)CN1CCN(CCCCc2ccccc2)CC1

Name:

(1P)-N~3'~-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-N~3~,N~3~-diethyl-4-fluoro-5'-{[4-(4-phenylbutyl)piperazin-1-yl]methyl}[1,1'-biphenyl]-3,3'-dicarboxamide

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).