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BioLiP

PDB CCD ID: 0F2
Number of entries in BioLiP: 2
Chemical formula: C24 H30 N4 O3 S
InChI: InChI=1S/C24H30N4O3S/c1-3-24(29,4-2)16-13-19-17(21(14-16)31-11-8-28-6-9-30-10-7-28)15-20(25-19)22-23-18(26-27-22)5-12-32-23/h5,12-15,25,29H,3-4,6-11H2,1-2H3,(H,26,27)
InChIKey: PVCKRSKEOOWVMP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CC)(c1cc2c(cc([nH]2)c3c4c(ccs4)[nH]n3)c(c1)OCCN5CCOCC5)O
CACTVS 3.385CCC(O)(CC)c1cc2[nH]c(cc2c(OCCN3CCOCC3)c1)c4n[nH]c5ccsc45
Name:3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyrazol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol
ChEMBL: CHEMBL2017554
ZINC: ZINC000084617680
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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