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BioLiP

PDB CCD ID: OI4
Number of entries in BioLiP: 3
Chemical formula: C16 H15 Cl N2 O2
InChI: InChI=1S/C16H15ClN2O2/c1-10-4-6-18-9-14(10)19-16(20)12-5-7-21-15-3-2-11(17)8-13(12)15/h2-4,6,8-9,12H,5,7H2,1H3,(H,19,20)/t12-/m1/s1
InChIKey: KJMNRTLNVIILOB-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)[C@@H]2CCOc3c2cc(cc3)Cl
ACDLabs 12.01Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)C2CCOc3c2cc(cc3)Cl
CACTVS 3.385Cc1ccncc1NC(=O)[CH]2CCOc3ccc(Cl)cc23
CACTVS 3.385Cc1ccncc1NC(=O)[C@@H]2CCOc3ccc(Cl)cc23
Name:(4R)-6-chloro-N-(4-methylpyridin-3-yl)-3,4-dihydro-2H-1-benzopyran-4-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).
  • 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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