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BioLiP Library

PDB CCD ID: 9D1
Number of entries in BioLiP: 1
Chemical formula: C25 H26 N4 O S
InChI: InChI=1S/C25H26N4OS/c30-22-5-3-4-19(16-22)18-29(15-14-28-12-1-2-13-28)25-27-23-7-6-21(17-24(23)31-25)20-8-10-26-11-9-20/h3-11,16-17,30H,1-2,12-15,18H2
InChIKey: HCJQJVYIAVXTLD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)O)CN(CCN2CCCC2)c3nc4ccc(cc4s3)c5ccncc5
CACTVS 3.385Oc1cccc(CN(CCN2CCCC2)c3sc4cc(ccc4n3)c5ccncc5)c1
ACDLabs 12.01N1(CCCC1)CCN(c3sc2cc(ccc2n3)c4ccncc4)Cc5cccc(O)c5
Name:3-({[6-(pyridin-4-yl)-1,3-benzothiazol-2-yl][2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenol
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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