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BioLiP

PDB CCD ID: D77
Number of entries in BioLiP: 4
Chemical formula: C29 H21 N O11
InChI: InChI=1S/C29H21NO11/c1-27(39,25(37)26(38)40-2)29-16-7-5-3-4-6-8-17(33)28(29,41-29)13-11-15(32)19-20(21(13)30-16)24(36)18-12(22(19)34)9-10-14(31)23(18)35/h3-4,9-11,16-17,25,30-33,35,37,39H,1-2H3/b4-3-/t16-,17+,25-,27+,28-,29+/m0/s1
InChIKey: KPDKPRCLDGTNFK-UUNAQHPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[C@H](O)[C@@](C)(O)[C@@]12O[C@@]13[C@H](O)C#C\C=C/C#C[C@@H]2Nc4c3cc(O)c5C(=O)c6ccc(O)c(O)c6C(=O)c45
OpenEye OEToolkits 2.0.6CC(C(C(=O)OC)O)(C12C3C#CC=CC#CC(C1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)O)C5=O)O)O)O
OpenEye OEToolkits 2.0.6C[C@@]([C@H](C(=O)OC)O)([C@]12[C@@H]3C#C/C=C\C#C[C@H]([C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)O)C5=O)O)O)O
ACDLabs 12.01COC(C(O)C(C15OC16c4cc(O)c3C(=O)c2ccc(O)c(c2C(c3c4NC5C#CC=CC#CC6O)=O)O)(C)O)=O
CACTVS 3.385COC(=O)[CH](O)[C](C)(O)[C]12O[C]13[CH](O)C#CC=CC#C[CH]2Nc4c3cc(O)c5C(=O)c6ccc(O)c(O)c6C(=O)c45
Name:methyl (2R,3R)-2,3-dihydroxy-3-[(1aS,11S,11aR,14Z,18R)-3,7,8,18-tetrahydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]butanoate
ChEMBL: CHEMBL4639420
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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