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BioLiP

PDB CCD ID: HIQ
Number of entries in BioLiP: 0
Chemical formula: C9 H15 N3 O5
InChI: InChI=1S/C9H15N3O5/c10-7(8(15)16)1-6-2-12(5-11-6)9(17,3-13)4-14/h2,5,7,13-14,17H,1,3-4,10H2,(H,15,16)/t7-/m0/s1
InChIKey: ZPTMCRRAIQUWQU-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(ncn1C(CO)(CO)O)CC(C(=O)O)N
ACDLabs 10.04O=C(O)C(N)Cc1ncn(c1)C(O)(CO)CO
OpenEye OEToolkits 1.5.0c1c(ncn1C(CO)(CO)O)C[C@@H](C(=O)O)N
CACTVS 3.341N[CH](Cc1cn(cn1)C(O)(CO)CO)C(O)=O
CACTVS 3.341N[C@@H](Cc1cn(cn1)C(O)(CO)CO)C(O)=O
Name:1-[1,2-DIHYDROXY-1-(HYDROXYMETHYL)ETHYL]-L-HISTIDINE
ZINC: ZINC000058632754
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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