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BioLiP

PDB CCD ID: DYT
Number of entries in BioLiP: 2
Chemical formula: C6 H7 Cl N2 O2
InChI: InChI=1S/C6H7ClN2O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1H2,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKey: JZLQYMHAXPPICX-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[CH](Cl)Cc1[nH]cnc1
CACTVS 3.385OC(=O)[C@@H](Cl)Cc1[nH]cnc1
OpenEye OEToolkits 2.0.6c1c([nH]cn1)CC(C(=O)O)Cl
OpenEye OEToolkits 2.0.6c1c([nH]cn1)C[C@@H](C(=O)O)Cl
Name:(2~{S})-2-chloranyl-3-(1~{H}-imidazol-5-yl)propanoic acid
ZINC: ZINC000001571549
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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