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BioLiP Library

PDB CCD ID: YHZ
Number of entries in BioLiP: 1
Chemical formula: C11 H21 N4 O12 P3
InChI: InChI=1S/C11H21N4O12P3/c12-11-6(1-13-4-15-11)14-2-7-9(16)10(17)8(26-7)3-25-30(23,24)27-29(21,22)5-28(18,19)20/h1,4,7-10,14,16-17H,2-3,5H2,(H,21,22)(H,23,24)(H2,12,13,15)(H2,18,19,20)/t7-,8+,9-,10+/m0/s1
InChIKey: KVTJTUTWTFKEKT-QCLAVDOMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC1OC(CNc2cncnc2N)C(O)C1O
OpenEye OEToolkits 2.0.7c1c(c(ncn1)N)NC[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O
OpenEye OEToolkits 2.0.7c1c(c(ncn1)N)NCC2C(C(C(O2)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O
CACTVS 3.385Nc1ncncc1NC[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]2O
CACTVS 3.385Nc1ncncc1NC[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]2O
Name:1-[(4-aminopyrimidin-5-yl)amino]-2,5-anhydro-1-deoxy-6-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]-D-allitol
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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