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BioLiP

PDB CCD ID: 4WR
Number of entries in BioLiP: 2
Chemical formula: C7 H11 F N4 O2
InChI: InChI=1S/C7H11FN4O2/c8-5-3-12(2-4(10)1-9)7(14)11-6(5)13/h3-4H,1-2,9-10H2,(H,11,13,14)/t4-/m1/s1
InChIKey: ZBKWVMMCABYTAU-SCSAIBSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1=C(C(=O)NC(=O)N1C[C@@H](CN)N)F
ACDLabs 12.01C1(N(C=C(C(N1)=O)F)CC(N)CN)=O
CACTVS 3.385NC[CH](N)CN1C=C(F)C(=O)NC1=O
CACTVS 3.385NC[C@@H](N)CN1C=C(F)C(=O)NC1=O
OpenEye OEToolkits 1.9.2C1=C(C(=O)NC(=O)N1CC(CN)N)F
Name:1-[(2R)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione
ZINC: ZINC000263621328
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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