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BioLiP

PDB CCD ID: JRE
Number of entries in BioLiP: 2
Chemical formula: C16 H17 Cl N4 O2
InChI: InChI=1S/C16H17ClN4O2/c1-9(22)14-12(7-19-8-13(14)17)11-5-10-3-2-4-21(16(18)23)15(10)20-6-11/h5-9,22H,2-4H2,1H3,(H2,18,23)/t9-/m0/s1
InChIKey: QDAISIXQQMBVSS-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](O)c1c(Cl)cncc1c2cnc3N(CCCc3c2)C(N)=O
CACTVS 3.385C[C@H](O)c1c(Cl)cncc1c2cnc3N(CCCc3c2)C(N)=O
OpenEye OEToolkits 2.0.7CC(c1c(cncc1Cl)c2cc3c(nc2)N(CCC3)C(=O)N)O
OpenEye OEToolkits 2.0.7C[C@@H](c1c(cncc1Cl)c2cc3c(nc2)N(CCC3)C(=O)N)O
Name:6-[5-chloranyl-4-[(1~{S})-1-oxidanylethyl]pyridin-3-yl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide
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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