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BioLiP

PDB CCD ID: 8O0
Number of entries in BioLiP: 2
Chemical formula: C21 H23 Cl N2
InChI: InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18-,19+,21-/m0/s1
InChIKey: UGBGKUYYYCTXAK-DJNKVENRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@]1([C@@H](C[C@H]2[C@@H]([C@H]1[N+]#[C-])c3c[nH]c4c3c(ccc4)C2(C)C)Cl)C=C
CACTVS 3.385CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@H]([N+]#[C-])[C@H]2c3c[nH]c4cccc1c34
OpenEye OEToolkits 2.0.6CC1(c2cccc3c2c(c[nH]3)C4C1CC(C(C4[N+]#[C-])(C)C=C)Cl)C
CACTVS 3.385CC1(C)[CH]2C[CH](Cl)[C](C)(C=C)[CH]([N+]#[C-])[CH]2c3c[nH]c4cccc1c34
Name:Hapalindole A
ChEMBL: CHEMBL2071359
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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