SEQ2FUN

BioLiP

PDB CCD ID: F6E
Number of entries in BioLiP: 1
Chemical formula: C25 H28 N4 O2
InChI: InChI=1S/C25H28N4O2/c1-2-12-28-13-14-29(25(31)23-16-26-18-27-23)17-22(24(28)30)15-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,16,18,22H,2,12-15,17H2,1H3,(H,26,27)/t22-/m0/s1
InChIKey: NXIUWTFGGYLRTA-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCN1CCN(C[C@@H](C1=O)Cc2ccc(cc2)c3ccccc3)C(=O)c4c[nH]cn4
CACTVS 3.385CCCN1CCN(C[C@H](Cc2ccc(cc2)c3ccccc3)C1=O)C(=O)c4c[nH]cn4
CACTVS 3.385CCCN1CCN(C[CH](Cc2ccc(cc2)c3ccccc3)C1=O)C(=O)c4c[nH]cn4
OpenEye OEToolkits 2.0.6CCCN1CCN(CC(C1=O)Cc2ccc(cc2)c3ccccc3)C(=O)c4c[nH]cn4
Name:(6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
ZINC: ZINC000585183616
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).