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BioLiP

PDB CCD ID: 41J
Number of entries in BioLiP: 19
Chemical formula: C42 H63 N O7
InChI: InChI=1S/C42H63NO7/c1-7-30-13-17-39-22-27(3)29(5)25-43-34(39)12-8-10-26(2)20-31-14-16-38(6,45)42(47-31)19-18-40(50-42)15-9-11-32(46-40)24-41-23-28(4)35(44)37(49-41)36(48-41)33(39)21-30/h7,10,21,27-29,31-33,35-37,44-45H,1,8-9,11-20,22-25H2,2-6H3/b26-10+/t27-,28+,29-,31-,32+,33+,35+,36-,37+,38+,39+,40+,41+,42+/m0/s1
InChIKey: KOWHOZGQQMALMV-WVYVHXBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@H]1C[C@]23CCC(=C[C@@H]2[C@H]4[C@H]5[C@@H]([C@@H](C[C@@](O4)(O5)C[C@H]6CCC[C@]7(O6)CC[C@@]8(O7)[C@](CC[C@H](O8)C/C(=C/CCC3=NC[C@@H]1C)/C)(C)O)C)O)C=C
CACTVS 3.385C[CH]1CN=C2CCC=C(C)C[CH]3CC[C](C)(O)[C]4(CC[C]5(CCC[CH](C[C]67C[CH](C)[CH](O)[CH](O6)[CH](O7)[CH]8C=C(CC[C]28C[CH]1C)C=C)O5)O4)O3
CACTVS 3.385C[C@H]1CN=C2CC/C=C(C)/C[C@@H]3CC[C@@](C)(O)[C@]4(CC[C@@]5(CCC[C@H](C[C@@]67C[C@@H](C)[C@@H](O)[C@@H](O6)[C@@H](O7)[C@H]8C=C(CC[C@]28C[C@@H]1C)C=C)O5)O4)O3
OpenEye OEToolkits 1.9.2CC1CC23CCC(=CC2C4C5C(C(CC(O4)(O5)CC6CCCC7(O6)CCC8(O7)C(CCC(O8)CC(=CCCC3=NCC1C)C)(C)O)C)O)C=C
ACDLabs 12.01O6C78OC1(OC(CCC1(O)C)CC(=CCCC2=NCC(C)C(C)CC23CCC(\C=C)=CC3C5OC4(OC5C(O)C(C)C4)CC6CCC7)C)CC8
Name:Pinnatoxin G
ZINC: ZINC000263620662
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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