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BioLiP Library

PDB CCD ID: P3B
Number of entries in BioLiP: 4
Chemical formula: C15 H19 N2 O9 P
InChI: InChI=1S/C15H19N2O9P/c1-7-13(19)10(9(4-16-7)6-26-27(23,24)25)5-17-11-2-8(15(21)22)3-12(18)14(11)20/h2,4-5,12,14,16,18-20H,3,6H2,1H3,(H,21,22)(H2,23,24,25)/b10-5-,17-11+/t12-,14-/m1/s1
InChIKey: KOPNIGHVUGDBMS-FEZKIMOASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1=C(C(=CN=C2C=C(CC(C2O)O)C(=O)O)C(=CN1)COP(=O)(O)O)O
CACTVS 3.385CC1=C(O)C(=CN=C2C=C(C[CH](O)[CH]2O)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 1.9.2CC1=C(/C(=C\N=C\2/C=C(C[C@H]([C@@H]2O)O)C(=O)O)/C(=CN1)COP(=O)(O)O)O
ACDLabs 12.01OP(O)(=O)OCC1=CNC(C)=C(C1=[C@H]\N=C2/C=C(C(O)=O)CC(C2O)O)O
CACTVS 3.385CC1=C(O)C(=C/N=C2C=C(C[C@@H](O)[C@@H]2O)C(O)=O)\C(=CN1)CO[P](O)(O)=O
Name:(3E,4R,5R)-4,5-dihydroxy-3-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}cyclohex-1-ene-1-carboxylic acid
ZINC: ZINC000263620661
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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