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BioLiP Library

PDB CCD ID: A1ABZ
Number of entries in BioLiP: 2
Chemical formula: C18 H19 N4 O7 P
InChI: InChI=1S/C18H19N4O7P/c1-10-16(23)14(12(7-20-10)9-29-30(26,27)28)8-21-15(18(24)25)5-11-6-22-17-13(11)3-2-4-19-17/h2-4,6-8,20,23H,5,9H2,1H3,(H,19,22)(H,24,25)(H2,26,27,28)/b14-8-,21-15+
InChIKey: DXWNFHNHJCXRNK-USDIAXPHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(C(=CN=C(Cc2c[nH]c3c2cccn3)C(=O)O)C(=CN1)COP(=O)(O)O)O
CACTVS 3.385CC1=C(O)C(=C\N=C(Cc2c[nH]c3ncccc23)C(O)=O)/C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC1=C(/C(=C\N=C(/Cc2c[nH]c3c2cccn3)\C(=O)O)/C(=CN1)COP(=O)(O)O)O
CACTVS 3.385CC1=C(O)C(=CN=C(Cc2c[nH]c3ncccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O
ACDLabs 12.01O=C(O)C(\Cc1c[NH]c2ncccc21)=N\C=C1/C(O)=C(C)NC=C1COP(=O)(O)O
Name:(2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
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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