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BioLiP Library

PDB CCD ID: 2NT
Number of entries in BioLiP: 0
Chemical formula: C13 H22 N3 O11 P
InChI: InChI=1S/C13H22N3O11P/c1-7-4-16(13(20)15-11(7)19)12-10(24-2-3-25-14-6-17)9(18)8(27-12)5-26-28(21,22)23/h4,8-10,12,14,17-18H,2-3,5-6H2,1H3,(H,15,19,20)(H2,21,22,23)/t8-,9-,10-,12-/m1/s1
InChIKey: FVJMEWQZKWJLGQ-DNRKLUKYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2OCCONCO)C(=O)NC1=O
CACTVS 3.341CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCCONCO)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCCONCO
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCCONCO)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCONCO
Name:2'-O-[2-[HYDROXY(METHYLENEAMINO)OXY]ETHYL THYMIDINE-5'-MONOPHOSPHATE
ZINC: ZINC000058638396

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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