SEQ2FUN

BioLiP

PDB CCD ID: A1AF6
Number of entries in BioLiP: 3
Chemical formula: C24 H31 N5 O2
InChI: InChI=1S/C24H31N5O2/c30-21-12-11-18-8-4-10-20(22(18)25-21)29-24(31)26-23(27-29)19-9-5-14-28(16-19)15-13-17-6-2-1-3-7-17/h4,8,10-12,17,19H,1-3,5-7,9,13-16H2,(H,25,30)(H,26,27,31)/t19-/m0/s1
InChIKey: PKPAUALIHFTDDG-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)N3C(=O)NC(=N3)C4CCCN(C4)CCC5CCCCC5)NC(=O)C=C2
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)N3C(=O)NC(=N3)[C@H]4CCCN(C4)CCC5CCCCC5)NC(=O)C=C2
CACTVS 3.385O=C1Nc2c(cccc2N3N=C(NC3=O)[CH]4CCCN(CCC5CCCCC5)C4)C=C1
ACDLabs 12.01O=C1Nc2c(cccc2C=C1)N1N=C(NC1=O)C1CCCN(CCC2CCCCC2)C1
CACTVS 3.385O=C1Nc2c(cccc2N3N=C(NC3=O)[C@H]4CCCN(CCC5CCCCC5)C4)C=C1
Name:(8M)-8-{3-[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}quinolin-2(1H)-one
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).