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BioLiP

PDB CCD ID: DPD
Number of entries in BioLiP: 5
Chemical formula: C34 H48 N2 O2
InChI: InChI=1S/C34H48N2O2/c1-4-6-25-37-33-20-19-31(27-34(33)38-26-7-5-2)28(3)36-23-14-22-35-24-21-32(29-15-10-8-11-16-29)30-17-12-9-13-18-30/h8-13,15-20,27-28,32,35-36H,4-7,14,21-26H2,1-3H3/t28-/m1/s1
InChIKey: VSFIKHFVWBEFKU-MUUNZHRXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCOc1ccc(cc1OCCCC)[C@@H](C)NCCCNCCC(c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0CCCCOc1ccc(cc1OCCCC)C(C)NCCCNCCC(c2ccccc2)c3ccccc3
CACTVS 3.341CCCCOc1ccc(cc1OCCCC)[CH](C)NCCCNCCC(c2ccccc2)c3ccccc3
ACDLabs 10.04O(c1cc(ccc1OCCCC)C(NCCCNCCC(c2ccccc2)c3ccccc3)C)CCCC
Name:N-(3,3,-DIPHENYLPROPYL)-N'-[1-R-(2 3,4-BIS-BUTOXYPHENYL)-ETHYL]-PROPYLENEDIAMINE
ChEMBL: CHEMBL495235
ZINC: ZINC000033922525
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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