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BioLiP

PDB CCD ID: QM3
Number of entries in BioLiP: 4
Chemical formula: C21 H15 Cl N2 O3
InChI: InChI=1S/C21H15ClN2O3/c22-14-5-6-18-16(9-14)21(7-8-27-18)10-19(25)24(20(21)26)17-12-23-11-13-3-1-2-4-15(13)17/h1-6,9,11-12H,7-8,10H2/t21-/m0/s1
InChIKey: QOLVOMOIQPMUFC-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(cc5)Cl
CACTVS 3.385Clc1ccc2OCC[C]3(CC(=O)N(C3=O)c4cncc5ccccc45)c2c1
CACTVS 3.385Clc1ccc2OCC[C@]3(CC(=O)N(C3=O)c4cncc5ccccc45)c2c1
ACDLabs 12.01Clc1ccc2OCCC3(CC(=O)N(C3=O)c3cncc4ccccc43)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CCOc5c4cc(cc5)Cl
Name:(1'P,3'S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-pyrrolidine]-2',5'-dione
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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