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BioLiP

PDB CCD ID: RD7
Number of entries in BioLiP: 2
Chemical formula: C27 H37 N5 S
InChI: InChI=1S/C27H37N5S/c1-2-9-27(10-3-1,32-13-4-5-14-32)25-21-29-26(33-25)23-6-7-24-22(20-23)8-15-31(24)19-18-30-16-11-28-12-17-30/h6-8,15,20-21,28H,1-5,9-14,16-19H2
InChIKey: PWLNVBJHVGPQID-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(ccn2CCN3CCNCC3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6
CACTVS 3.385C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(CCN6CCNCC6)ccc5c4
ACDLabs 12.01C1CCCCC1(c5sc(c3cc2ccn(c2cc3)CCN4CCNCC4)nc5)N6CCCC6
Name:1-[2-(piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
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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