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BioLiP

PDB CCD ID: 7QP
Number of entries in BioLiP: 3
Chemical formula: C16 H25 N2 O7 P
InChI: InChI=1S/C16H25N2O7P/c1-9-3-4-11(16(20)21)5-14(9)18-7-13-12(8-25-26(22,23)24)6-17-10(2)15(13)19/h6,9,11,14,18-19H,3-5,7-8H2,1-2H3,(H,20,21)(H2,22,23,24)/t9-,11-,14+/m1/s1
InChIKey: VMGXIUNFRDERKW-UDZFHETQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CC[CH](C[CH]1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O
CACTVS 3.385C[C@@H]1CC[C@H](C[C@@H]1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CC(CCC2C)C(=O)O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H]2C[C@@H](CC[C@H]2C)C(=O)O)O
ACDLabs 12.01Oc1c(CNC2CC(CCC2C)C(=O)O)c(cnc1C)COP(=O)(O)O
Name:(1R,3S,4R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic 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).
  • 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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