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BioLiP

PDB CCD ID: 504
Number of entries in BioLiP: 1
Chemical formula: C26 H29 N5 O2 S
InChI: InChI=1S/C26H29N5O2S/c32-24(31-26-30-23(17-34-26)22-16-29-25-21(22)7-2-10-28-25)15-19-4-1-6-20(14-19)33-13-3-5-18-8-11-27-12-9-18/h1-2,4,6-7,10,14,16-18,27H,3,5,8-9,11-13,15H2,(H,28,29)(H,30,31,32)
InChIKey: OKUPZBPYLVKVSU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(cc(c1)CC(=O)Nc2scc(n2)c3cnc4c3cccn4)OCCCC5CCNCC5
OpenEye OEToolkits 2.0.6c1cc(cc(c1)OCCCC2CCNCC2)CC(=O)Nc3nc(cs3)c4c[nH]c5c4cccn5
CACTVS 3.385O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc3scc(n3)c4c[nH]c5ncccc45
Name:2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
ChEMBL: CHEMBL4245242
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).
  • 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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