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BioLiP

PDB CCD ID: E0V
Number of entries in BioLiP: 3
Chemical formula: C21 H27 N7 O6 S
InChI: InChI=1S/C21H27N7O6S/c1-22-10-4-3-9-11-16(35-18(9)24-10)17(26-21(23-2)25-11)27-5-7-28(8-6-27)19-14(31)12(29)13(30)15(34-19)20(32)33/h3-4,12-15,19,29-31H,5-8H2,1-2H3,(H,22,24)(H,32,33)(H,23,25,26)/t12-,13-,14+,15-,19+/m0/s1
InChIKey: FTTVFXSMHOJZPZ-KVMGVCFTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1ccc2c(sc3c(nc(NC)nc23)N4CCN(CC4)[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O)n1
CACTVS 3.385CNc1ccc2c(sc3c(nc(NC)nc23)N4CCN(CC4)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)n1
OpenEye OEToolkits 2.0.6CNc1ccc2c3c(c(nc(n3)NC)N4CCN(CC4)C5C(C(C(C(O5)C(=O)O)O)O)O)sc2n1
ACDLabs 12.01C5(O)C(C(C(N1CCN(CC1)c4c3c(c2ccc(nc2s3)NC)nc(NC)n4)OC5C(=O)O)O)O
OpenEye OEToolkits 2.0.6CNc1ccc2c3c(c(nc(n3)NC)N4CCN(CC4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)sc2n1
Name:4-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-2,7-bis(methylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
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).
  • 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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