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BioLiP

PDB CCD ID: YAP
Number of entries in BioLiP: 0
Chemical formula: C19 H23 N6 O9 P
InChI: InChI=1S/C19H23N6O9P/c20-11(5-9-1-3-10(26)4-2-9)19(29)34-35(30,31)32-6-12-14(27)15(28)18(33-12)25-8-24-13-16(21)22-7-23-17(13)25/h1-4,7-8,11-12,14-15,18,26-28H,5-6,20H2,(H,30,31)(H2,21,22,23)/t11-,12+,14+,15+,18+/m0/s1
InChIKey: NFCVQVDMLQEZAK-URQYDQELSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](Cc1ccc(O)cc1)C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.7.6c1cc(ccc1CC(C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O
OpenEye OEToolkits 1.7.6c1cc(ccc1C[C@@H](C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)O
CACTVS 3.385N[CH](Cc1ccc(O)cc1)C(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
ACDLabs 12.01C(=O)(C(N)Cc1ccc(O)cc1)OP(=O)(O)OCC4C(C(C(n3c2ncnc(c2nc3)N)O4)O)O
Name:5'-O-[(R)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine
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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