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BioLiP

PDB CCD ID: 7MN
Number of entries in BioLiP: 1
Chemical formula: C19 H23 N3 O7 P
InChI: InChI=1S/C19H22N3O7P/c1-12-18(23)15(14(8-20-12)11-29-30(26,27)28)9-21-16(19(24)25)10-22-7-6-13-4-2-3-5-17(13)22/h2-5,8-9,20,23H,6-7,10-11H2,1H3,(H,24,25)(H2,26,27,28)/p+1/b15-9-,21-16+
InChIKey: MAJPVKFOYDGVKD-LNHPUNTFSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1=C(/C(=C\[NH+]=C(/C[N@@]2CCc3c2cccc3)\C(=O)O)/C(=CN1)COP(=O)(O)O)O
CACTVS 3.370CC1=C(O)\C(=C/[NH+]=C(CN2CCc3ccccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O
CACTVS 3.370CC1=C(O)C(=C[NH+]=C(CN2CCc3ccccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC1=C(C(=C[NH+]=C(CN2CCc3c2cccc3)C(=O)O)C(=CN1)COP(=O)(O)O)O
ACDLabs 12.01O=P(O)(O)OCC\1=CNC(=C(O)C/1=C/[NH+]=C(/C(=O)O)CN3c2ccccc2CC3)C
Name:(Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethylidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methanaminium
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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