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BioLiP Library

PDB CCD ID: 8H5
Number of entries in BioLiP: 4
Chemical formula: C27 H33 N3 O7
InChI: InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1
InChIKey: LRXYHMMJJCTUMY-GWXUGYLUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2c(c1)n3[CH](OOC(C)(C)C[CH]4N5C(=O)[CH]6CCCN6C(=O)[C]5(O)[CH](O)c2c34)C=C(C)C
CACTVS 3.385COc1ccc2c(c1)n3[C@H](OOC(C)(C)C[C@@H]4N5C(=O)[C@@H]6CCCN6C(=O)[C@]5(O)[C@@H](O)c2c34)C=C(C)C
OpenEye OEToolkits 2.0.7CC(=CC1n2c3cc(ccc3c4c2C(CC(OO1)(C)C)N5C(=O)C6CCCN6C(=O)C5(C4O)O)OC)C
OpenEye OEToolkits 2.0.7CC(=C[C@@H]1n2c3cc(ccc3c4c2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)OC)C
Name:Verruculogen
ChEMBL: CHEMBL551369
ZINC: ZINC000085564414
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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