SEQ2FUN

BioLiP

PDB CCD ID: A1AV9
Number of entries in BioLiP: 12
Chemical formula: C26 H22 Cl N O6
InChI: InChI=1S/C26H22ClNO6/c1-13-17-10-19-20(15-5-7-16(27)8-6-15)12-33-23(19)14(2)24(17)34-26(32)18(13)11-22(29)28-9-3-4-21(28)25(30)31/h5-8,10,12,21H,3-4,9,11H2,1-2H3,(H,30,31)/t21-/m1/s1
InChIKey: AKQCCBGXRNNPLS-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2c(cc3c1OC(=O)C(=C3C)CC(=O)N4CCC[C@@H]4C(=O)O)c(co2)c5ccc(cc5)Cl
OpenEye OEToolkits 2.0.7Cc1c2c(cc3c1OC(=O)C(=C3C)CC(=O)N4CCCC4C(=O)O)c(co2)c5ccc(cc5)Cl
CACTVS 3.385CC1=C(CC(=O)N2CCC[CH]2C(O)=O)C(=O)Oc3c(C)c4occ(c5ccc(Cl)cc5)c4cc13
ACDLabs 12.01O=C(O)C1CCCN1C(=O)CC1=C(C)c2cc3c(occ3c3ccc(Cl)cc3)c(C)c2OC1=O
CACTVS 3.385CC1=C(CC(=O)N2CCC[C@@H]2C(O)=O)C(=O)Oc3c(C)c4occ(c5ccc(Cl)cc5)c4cc13
Name:Targocil-II;
1-{[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g][1]benzopyran-6-yl]acetyl}-D-proline
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).