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BioLiP

PDB CCD ID: YIA
Number of entries in BioLiP: 8
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:
SoftwareSMILES
CACTVS 3.385C[N]1(CCCc2ccccc2)CCN(CC1)C(=O)N(Cc3oc(cc3)C(=O)NCCc4ccc(F)cc4)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7C[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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