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BioLiP

PDB CCD ID: HSA
Number of entries in BioLiP: 14
Chemical formula: C6 H12 N3 O4 P
InChI: InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1
InChIKey: CWNDERHTHMWBSI-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(nc[nH]1)CC(COP(=O)(O)O)N
CACTVS 3.341N[C@H](CO[P](O)(O)=O)Cc1c[nH]cn1
CACTVS 3.341N[CH](CO[P](O)(O)=O)Cc1c[nH]cn1
ACDLabs 10.04O=P(O)(O)OCC(N)Cc1ncnc1
Name:PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROPYL]ESTER
DrugBank: DB03997
ZINC: ZINC000002042976
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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