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BioLiP

PDB CCD ID: QLO
Number of entries in BioLiP: 2
Chemical formula: C22 H20 Cl N3 O3
InChI: InChI=1S/C22H20ClN3O3/c1-24-20(27)11-22(8-9-29-19-7-6-15(23)10-17(19)22)21(28)26-18-13-25-12-14-4-2-3-5-16(14)18/h2-7,10,12-13H,8-9,11H2,1H3,(H,24,27)(H,26,28)/t22-/m0/s1
InChIKey: WFJMXJRCQHLHHH-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)CC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
ACDLabs 12.01CNC(=O)CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
CACTVS 3.385CNC(=O)C[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
CACTVS 3.385CNC(=O)C[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7CNC(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-4-[2-(methylamino)-2-oxoethyl]-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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