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BioLiP

PDB CCD ID: N8T
Number of entries in BioLiP: 1
Chemical formula: C34 H41 N3 S
InChI: InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)
InChIKey: COEYCPFFRLYNSC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04n2c1c(cccc1)c(c3c2CCCC3)NCCCCCCCCSc4c6c(nc5c4CCCC5)cccc6
CACTVS 3.341C(CCCCSc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCSc4c5ccccc5nc6c4CCCC6
Name:N-[8-(1,2,3,4-TETRAHYDROACRIDIN-9-YLTHIO)OCTYL]-1,2,3,4-TETRAHYDROACRIDIN-9-AMINE;
N-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)-8-[(1,2,3,4-TETRAHYDROACRIDIN-9-YL)THIO]-O CTAN-1-AMINE
ChEMBL: CHEMBL129108
ZINC: ZINC000013492741
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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