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BioLiP

PDB CCD ID: 470
Number of entries in BioLiP: 2
Chemical formula: C28 H35 N
InChI: InChI=1S/C28H35N/c1-3-5-14-22(13-4-2)26-21-24-17-12-20-28(24,29-25-18-10-7-11-19-25)27(26)23-15-8-6-9-16-23/h6-11,14-16,18-19,24,29H,3-5,12-13,17,20-21H2,1-2H3/b22-14+/t24-,28+/m1/s1
InChIKey: WRZLRWJDJPFDGG-KTNSFKJWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCC=C(CCC)C1=C(c2ccccc2)[C]3(CCC[CH]3C1)Nc4ccccc4
OpenEye OEToolkits 1.7.0CCCC=C(CCC)C1=C(C2(CCCC2C1)Nc3ccccc3)c4ccccc4
ACDLabs 12.01N(c1ccccc1)C23C(=C(/C(=C/CCC)CCC)CC3CCC2)c4ccccc4
OpenEye OEToolkits 1.7.0CCC/C=C(\CCC)/C1=C([C@@]2(CCC[C@@H]2C1)Nc3ccccc3)c4ccccc4
CACTVS 3.370CCC\C=C(/CCC)C1=C(c2ccccc2)[C@@]3(CCC[C@@H]3C1)Nc4ccccc4
Name:(3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine
ChEMBL: CHEMBL385911
ZINC: ZINC000014978511
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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