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BioLiP

PDB CCD ID: WOF
Number of entries in BioLiP: 1
Chemical formula: C23 H29 N7 O6 S
InChI: InChI=1S/C23H29N7O6S/c1-24-19-11-5-3-2-4-10(11)12-13-18(37-21(12)25-19)20(27-28-26-13)29-6-8-30(9-7-29)22-16(33)14(31)15(32)17(36-22)23(34)35/h14-17,22,31-33H,2-9H2,1H3,(H,24,25)(H,34,35)/t14-,15-,16+,17-,22+/m0/s1
InChIKey: DSFGEPIJIZKUTO-YSVRDODPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1c2c(c3c4c(c(nnn4)N5CCN(CC5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)sc3n1)CCCC2
CACTVS 3.385CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCN(CC5)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O
ACDLabs 12.01O=C(O)C1OC(C(O)C(O)C1O)N1CCN(CC1)c1nnnc2c1sc1nc(NC)c3CCCCc3c12
CACTVS 3.385CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCN(CC5)[CH]6O[CH]([CH](O)[CH](O)[CH]6O)C(O)=O
OpenEye OEToolkits 2.0.7CNc1c2c(c3c4c(c(nnn4)N5CCN(CC5)C6C(C(C(C(O6)C(=O)O)O)O)O)sc3n1)CCCC2
Name:8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(methylamino)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline
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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