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BioLiP

PDB CCD ID: U7S
Number of entries in BioLiP: 1
Chemical formula: C20 H21 Br F N3 O S
InChI: InChI=1S/C20H21BrFN3OS/c1-12-17(27-20(13(2)22)19(12)21)11-23-8-5-9-24-18-10-16(26)14-6-3-4-7-15(14)25-18/h3-4,6-7,10,23H,2,5,8-9,11H2,1H3,(H2,24,25,26)
InChIKey: BGJMKHPWCFXMOW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(sc(c1Br)C(=C)F)CNCCCNC2=CC(=O)c3ccccc3N2
ACDLabs 12.01c3(c(Br)c(c(CNCCCNC=1Nc2c(C(C=1)=O)cccc2)s3)C)\C(=C)F
CACTVS 3.385Cc1c(Br)c(sc1CNCCCNC2=CC(=O)c3ccccc3N2)C(F)=C
Name:2-{[3-({[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methyl}amino)propyl]amino}quinolin-4(1H)-one
ChEMBL: CHEMBL1631216
ZINC: ZINC000003821131
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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