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BioLiP

PDB CCD ID: 2VA
Number of entries in BioLiP: 1
Chemical formula: C15 H23 N7 O4
InChI: InChI=1S/C15H23N7O4/c1-6(2)8(16)14(25)21-9-11(24)7(3-23)26-15(9)22-5-20-10-12(17)18-4-19-13(10)22/h4-9,11,15,23-24H,3,16H2,1-2H3,(H,21,25)(H2,17,18,19)/t7-,8+,9-,11-,15-/m1/s1
InChIKey: UPIKYXOKKJTWAH-QNNFVPKKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O)N
CACTVS 3.341CC(C)[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC1C(C(OC1n2cnc3c2ncnc3N)CO)O)N
CACTVS 3.341CC(C)[CH](N)C(=O)N[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(NC3C(O)C(OC3n2cnc1c(ncnc12)N)CO)C(N)C(C)C
Name:2'-(L-VALYL)AMINO-2'-DEOXYADENOSINE
ZINC: ZINC000016051624
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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