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BioLiP

PDB CCD ID: SCT
Number of entries in BioLiP: 2
Chemical formula: C12 H16 N2 O4
InChI: InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1
InChIKey: XRMLXZVSFIBRRJ-PEFMBERDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@]23C[C@H]2[C@@H]([C@H](C3)O)CO
CACTVS 3.341CC1=CN(C(=O)NC1=O)[C@@]23C[C@H](O)[C@@H](CO)[C@@H]2C3
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C23CC2C(C(C3)O)CO
ACDLabs 10.04O=C1C(=CN(C(=O)N1)C32C(C(CO)C(O)C2)C3)C
CACTVS 3.341CC1=CN(C(=O)NC1=O)[C]23C[CH](O)[CH](CO)[CH]2C3
Name:(SOUTH)-METHANOCARBA-THYMIDINE
DrugBank: DB02921
ZINC: ZINC000003802232
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)(download the PDF file).
  • 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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