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BioLiP

PDB CCD ID: LUK
Number of entries in BioLiP: 4
Chemical formula: C14 H20 N5 O9 P
InChI: InChI=1S/C14H20N5O9P/c1-7-12(20)9(8(2-16-7)4-28-29(23,24)25)3-17-27-6-11-14(22)18-10(5-26-15)13(21)19-11/h2-3,10-11,20H,4-6,15H2,1H3,(H,18,22)(H,19,21)(H2,23,24,25)/b17-3-/t10-,11-/m1/s1
InChIKey: HNXGFDLEQUEUAT-IZYPQUFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=NOC[CH]2NC(=O)[CH](CON)NC2=O)c1O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(\C=N/OC[C@H]2NC(=O)[C@@H](CON)NC2=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NOCC2C(=O)NC(C(=O)N2)CON)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N\OC[C@@H]2C(=O)N[C@@H](C(=O)N2)CON)O
Name:[4-[(~{Z})-[(2~{R},5~{R})-5-(azanyloxymethyl)-3,6-bis(oxidanylidene)piperazin-2-yl]methoxyiminomethyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
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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