SEQ2FUN

BioLiP

PDB CCD ID: AA7
Number of entries in BioLiP: 2
Chemical formula: C33 H40 N4
InChI: InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
InChIKey: ITZOKHKOFJOBFS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04n2c1c(cccc1)c(c3c2CCCC3)NCCCCCCCNc4c6c(nc5c4CCCC5)cccc6
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCNc4c5ccccc5nc6c4CCCC6
CACTVS 3.341C(CCCNc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46
Name:N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7-DIAMINE
ChEMBL: CHEMBL32823
ZINC: ZINC000001893945
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).