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BioLiP

PDB CCD ID: T0T
Number of entries in BioLiP: 0
Chemical formula: C19 H22 N O6 P
InChI: InChI=1S/C19H22NO6P/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)18-11-17(21)19(26-18)12-25-27(22,23)24/h1-10,17-19,21H,11-12,20H2,(H2,22,23,24)/b8-5+/t17-,18+,19+/m0/s1
InChIKey: NAVOUHWZGHPJBG-YOKLGZCWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccccc1C=Cc2ccc(cc2)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
ACDLabs 12.01O=P(O)(OCC3OC(c2ccc(\C=C\c1ccccc1N)cc2)CC3O)O
CACTVS 3.385Nc1ccccc1/C=C/c2ccc(cc2)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)/C=C/c2ccc(cc2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C=Cc2ccc(cc2)C3CC(C(O3)COP(=O)(O)O)O)N
Name:(1R)-1-{4-[(E)-2-(2-aminophenyl)ethenyl]phenyl}-1,4-anhydro-2-deoxy-5-O-phosphonato-D-erythro-pentitol
ZINC: ZINC000263620779
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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