SEQ2FUN

BioLiP

PDB CCD ID: 8P6
Number of entries in BioLiP: 2
Chemical formula: C21 H24 N2
InChI: InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21-/m0/s1
InChIKey: SLUFHMQYBPOTFZ-ZRRCRCOKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(c2cccc3c2c(c[nH]3)C4C1CCC(C4[N+]#[C-])(C)C=C)C
OpenEye OEToolkits 2.0.6C[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c3c[nH]c4c3c(ccc4)C2(C)C)C=C
CACTVS 3.385CC1(C)[CH]2CC[C](C)(C=C)[CH]([N+]#[C-])[CH]2c3c[nH]c4cccc1c34
CACTVS 3.385CC1(C)[C@H]2CC[C@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c3c[nH]c4cccc1c34
Name:Hapalindole U
ChEMBL: CHEMBL2071364
ZINC: ZINC000058608692
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).