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BioLiP

PDB CCD ID: TMC
Number of entries in BioLiP: 4
Chemical formula: C12 H16 N2 O4
InChI: InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1
InChIKey: NOWRLNPOENZFHP-ARHDFHRDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C3(C2C3)CO)O
ACDLabs 10.04O=C1C(=CN(C(=O)N1)C3C2C(CO)(C2)C(O)C3)C
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[C]3(CO)C[CH]23)C(=O)NC1=O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)C(=O)NC1=O
Name:1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE;
(N)-METHANOCARBA-THYMIDINE
ChEMBL: CHEMBL146673
DrugBank: DB17805
ZINC: ZINC000003834174
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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