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BioLiP Library

PDB CCD ID: 5R6
Number of entries in BioLiP: 8
Chemical formula: C35 H41 N O14
InChI: InChI=1S/C35H41NO14/c1-12-27(39)18(38)10-20(47-12)48-19-11-34(2,45)26(33(44)46-6)13-7-14-23(29(41)22(13)19)30(42)24-17(37)8-15-31(25(24)28(14)40)49-21-9-16(36(4)5)32(43)35(15,3)50-21/h7-8,12,16,18-21,26-27,32,37-39,41,43,45H,9-11H2,1-6H3/t12-,16-,18-,19-,20-,21+,26-,27-,32-,34-,35+/m0/s1
InChIKey: CRWWSIJFHVGVFW-PDUKGOLSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[CH]1c2cc3C(=O)c4c5O[CH]6C[CH]([CH](O)[C](C)(O6)c5cc(O)c4C(=O)c3c(O)c2[CH](C[C]1(C)O)O[CH]7C[CH](O)[CH](O)[CH](C)O7)N(C)C
OpenEye OEToolkits 2.0.4CC1C(C(CC(O1)OC2CC(C(c3c2c(c4c(c3)C(=O)c5c(c(cc6c5OC7CC(C(C6(O7)C)O)N(C)C)O)C4=O)O)C(=O)OC)(C)O)O)O
CACTVS 3.385COC(=O)[C@@H]1c2cc3C(=O)c4c5O[C@H]6C[C@@H]([C@H](O)[C@](C)(O6)c5cc(O)c4C(=O)c3c(O)c2[C@H](C[C@]1(C)O)O[C@H]7C[C@H](O)[C@@H](O)[C@H](C)O7)N(C)C
OpenEye OEToolkits 2.0.4C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@]([C@@H](c3c2c(c4c(c3)C(=O)c5c(c(cc6c5O[C@H]7C[C@@H]([C@@H]([C@@]6(O7)C)O)N(C)C)O)C4=O)O)C(=O)OC)(C)O)O)O
Name:Nogalamycin RO
ZINC: ZINC000584905175
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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