SEQ2FUN

BioLiP

PDB CCD ID: A1ASC
Number of entries in BioLiP: 3
Chemical formula: C29 H35 N3 O4
InChI: InChI=1S/C29H35N3O4/c1-3-7-22-20-26(33)36-28-23(22)11-12-25(35-19-18-31-16-14-30(2)15-17-31)27(28)29(34)32-13-6-9-21-8-4-5-10-24(21)32/h4-5,8,10-12,20H,3,6-7,9,13-19H2,1-2H3
InChIKey: LNTXOIHSBUUKNJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CN1CCN(CC1)CCOc1ccc2c(OC(=O)C=C2CCC)c1C(=O)N1CCCc2ccccc21
OpenEye OEToolkits 2.0.7CCCC1=CC(=O)Oc2c1ccc(c2C(=O)N3CCCc4c3cccc4)OCCN5CCN(CC5)C
CACTVS 3.385CCCC1=CC(=O)Oc2c1ccc(OCCN3CCN(C)CC3)c2C(=O)N4CCCc5ccccc45
Name:8-(3,4-dihydroquinoline-1(2H)-carbonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4-propyl-2H-1-benzopyran-2-one;
topobexin
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).