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BioLiP Library

PDB CCD ID: XBK
Number of entries in BioLiP: 1
Chemical formula: C33 H47 N O12
InChI: InChI=1S/C33H47NO12/c1-20-13-9-6-4-3-5-7-11-15-23(45-32-30(39)28(34)29(38)21(2)44-32)17-25-27(31(40)41)24(36)19-33(42,46-25)18-22(35)14-10-8-12-16-26(37)43-20/h3-12,15-16,20-25,27-30,32,35-36,38-39,42H,13-14,17-19,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,9-6+,10-8+,15-11+,16-12+/t20-,21-,22+,23+,24+,25+,27-,28+,29-,30+,32+,33-/m1/s1
InChIKey: SQKHCBHOKICFHY-FNNGFRNWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC=CC=CC(=O)O1)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O
CACTVS 3.352C[CH]1CC=CC=CC=CC=C[CH](C[CH]2O[C](O)(C[CH](O)CC=CC=CC(=O)O1)C[CH](O)[CH]2C(O)=O)O[CH]3O[CH](C)[CH](O)[CH](N)[CH]3O
ACDLabs 10.04O=C(O)C1C(O)CC3(O)OC1CC(OC2OC(C)C(O)C(N)C2O)C=CC=CC=CC=CCC(OC(=O)C=CC=CCC(O)C3)C
OpenEye OEToolkits 1.6.1C[C@@H]1C\C=C\C=C\C=C\C=C\[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C\C=C\C=C\C(=O)O1)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
CACTVS 3.352C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/C=C/C(=O)O1)C[C@H](O)[C@H]2C(O)=O)O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O
Name:4,5-DE-EPOXYPIMARICIN
ZINC: ZINC000098209606
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)(download the PDF file).
  • 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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