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BioLiP

PDB CCD ID: V12
Number of entries in BioLiP: 2
Chemical formula: C18 H20 N6 O5
InChI: InChI=1S/C18H20N6O5/c19-12-5-6-24(18(28)23-12)17-16(27)15(26)11(29-17)8-20-14(25)7-13-21-9-3-1-2-4-10(9)22-13/h1-6,11,15-17,26-27H,7-8H2,(H,20,25)(H,21,22)(H2,19,23,28)/t11-,15-,16-,17-/m1/s1
InChIKey: MMCWRTZSCVUETH-GAEVZRCVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)[nH]c(n2)CC(=O)NCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)[nH]c(n2)CC(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=NC4=O)N)O)O
ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)Cc3nc4ccccc4n3
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CNC(=O)Cc3[nH]c4ccccc4n3)[CH](O)[CH]2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)Cc3[nH]c4ccccc4n3)[C@@H](O)[C@H]2O
Name:5'-[(1H-BENZIMIDAZOL-2-YLACETYL)AMINO]-5'-DEOXYCYTIDINE
ZINC: ZINC000016052575
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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