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BioLiP

PDB CCD ID: 9B3
Number of entries in BioLiP: 1
Chemical formula: C9 H11 Cl N2 O2 Se
InChI: InChI=1S/C9H11ClN2O2Se/c10-7-2-5(3-12-8(7)11)1-6(4-15)9(13)14/h2-3,6,15H,1,4H2,(H2,11,12)(H,13,14)/t6-/m1/s1
InChIKey: ZMJHVPIYUURBAQ-ZCFIWIBFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(cnc(c1Cl)N)CC(C[SeH])C(=O)O
CACTVS 3.385Nc1ncc(C[C@H](C[SeH])C(O)=O)cc1Cl
OpenEye OEToolkits 2.0.6c1c(cnc(c1Cl)N)C[C@H](C[SeH])C(=O)O
CACTVS 3.385Nc1ncc(C[CH](C[SeH])C(O)=O)cc1Cl
Name:(2~{S})-2-[(6-azanyl-5-chloranyl-pyridin-3-yl)methyl]-3-selanyl-propanoic 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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