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BioLiP

PDB CCD ID: C6T
Number of entries in BioLiP: 1
Chemical formula: C11 H20 N3 O12 P3
InChI: InChI=1S/C11H20N3O12P3/c1-6-3-14(11(17)12-10(6)16)9-2-7(15)8(26-9)4-25-29(23,24)13-27(18,19)5-28(20,21)22/h3,7-9,15H,2,4-5H2,1H3,(H,12,16,17)(H2,20,21,22)(H3,13,18,19,23,24)/t7-,8+,9+/m0/s1
InChIKey: ARKIPWDBYLJBIH-DJLDLDEBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NP(=O)(CP(=O)(O)O)O)O)O
CACTVS 3.385CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)C[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(NP(=O)(CP(=O)(O)O)O)O)O
CACTVS 3.385CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)C[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 12.01O=P(O)(O)CP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
Name:2'-deoxy-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]amino}phosphoryl]-3,4-dihydrothymidine
ZINC: ZINC000301054530
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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