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BioLiP

PDB CCD ID: D4Q
Number of entries in BioLiP: 1
Chemical formula: C19 H19 F N4 O S
InChI: InChI=1S/C19H19FN4OS/c20-12-4-1-3-11(7-12)16-8-14-17(26-16)15(18(21)25)10-23-19(14)24-13-5-2-6-22-9-13/h1,3-4,7-8,10,13,22H,2,5-6,9H2,(H2,21,25)(H,23,24)/t13-/m0/s1
InChIKey: YTDCGNUVVIXLSO-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)c2cc3c(s2)c(cnc3N[C@H]4CCCNC4)C(=O)N
CACTVS 3.385NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4cccc(F)c4
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)c2cc3c(s2)c(cnc3NC4CCCNC4)C(=O)N
CACTVS 3.385NC(=O)c1cnc(N[CH]2CCCNC2)c3cc(sc13)c4cccc(F)c4
Name:2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
ChEMBL: CHEMBL4098878
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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