BioLiP

PDB

BioLiP

PDB CCD ID:

YIA

Number of entries in BioLiP:

Chemical formula:

C35 H39 F2 N4 O3

InChI:

InChI=1S/C35H39F2N4O3/c1-41(23-5-8-27-6-3-2-4-7-27)24-21-39(22-25-41)35(43)40(31-15-13-30(37)14-16-31)26-32-17-18-33(44-32)34(42)38-20-19-28-9-11-29(36)12-10-28/h2-4,6-7,9-18H,5,8,19-26H2,1H3,(H,38,42)

InChIKey:

XIDHOMHZHFMUIP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[N]1(CCCc2ccccc2)CCN(CC1)C(=O)N(Cc3oc(cc3)C(=O)NCCc4ccc(F)cc4)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7	C[N]1(CCN(CC1)C(=O)N(Cc2ccc(o2)C(=O)NCCc3ccc(cc3)F)c4ccc(cc4)F)CCCc5ccccc5

Name:

~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-methyl-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide

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).