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BioLiP

PDB CCD ID: MYD
Number of entries in BioLiP: 2
Chemical formula: C23 H29 N5 O13 P2
InChI: InChI=1S/C23H29N5O13P2/c1-10-12-5-38-23(32)14(12)16(29)11(19(10)37-2)3-4-39-42(33,34)9-43(35,36)40-6-13-17(30)18(31)22(41-13)28-8-27-15-20(24)25-7-26-21(15)28/h7-8,13,17-18,22,29-31H,3-6,9H2,1-2H3,(H,33,34)(H,35,36)(H2,24,25,26)/t13-,17-,18-,22-/m1/s1
InChIKey: AMYUZLUBFKOUEX-JKWAKEATSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1c(C)c2COC(=O)c2c(O)c1CCO[P](O)(=O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45
OpenEye OEToolkits 1.5.0Cc1c2c(c(c(c1OC)CCOP(=O)(CP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)OC2
OpenEye OEToolkits 1.5.0Cc1c2c(c(c(c1OC)CCO[P@](=O)(C[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)OC2
ACDLabs 10.04O=C5OCc1c5c(O)c(c(OC)c1C)CCOP(=O)(O)CP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
CACTVS 3.341COc1c(C)c2COC(=O)c2c(O)c1CCO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45
Name:{[5-(6-AMINO-PURIN-7-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHONIC ACID MONO-[2-(4-HYDROXY-6-METHOXY-7-METHYL-3-OXO-1,3-DIHYDRO-ISOBENZOFURAN-5-YL)-ETHYL] ESTER;
C2-MYCOPHENOLIC ADENINE DINUCLEOTIDE
ChEMBL: CHEMBL410744
ZINC: ZINC000028864941
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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