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BioLiP

PDB CCD ID: DVL
Number of entries in BioLiP: 4
Chemical formula: C28 H27 N O8 S
InChI: InChI=1S/C28H27NO8S/c1-15-10-17(12-30)26(19(11-15)27-29-20-4-2-3-5-22(20)38-27)35-14-16-6-8-18(9-7-16)36-28-25(34)24(33)23(32)21(13-31)37-28/h2-12,21,23-25,28,31-34H,13-14H2,1H3/t21-,23+,24+,25-,28-/m1/s1
InChIKey: OIAKZSZIDGSPEQ-WRPMCVFTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1)c2nc3ccccc3s2)OCc4ccc(cc4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)C=O
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1)c2nc3ccccc3s2)OCc4ccc(cc4)OC5C(C(C(C(O5)CO)O)O)O)C=O
CACTVS 3.385Cc1cc(C=O)c(OCc2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc2)c(c1)c4sc5ccccc5n4
CACTVS 3.385Cc1cc(C=O)c(OCc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)c(c1)c4sc5ccccc5n4
Name:3-(1,3-benzothiazol-2-yl)-2-[[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]methoxy]-5-methyl-benzaldehyde
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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