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BioLiP

PDB CCD ID: RKC
Number of entries in BioLiP: 2
Chemical formula: C21 H17 Cl N2 O2
InChI: InChI=1S/C21H17ClN2O2/c22-15-5-6-19-17(11-15)21(8-10-26-19)7-9-24(20(21)25)18-13-23-12-14-3-1-2-4-16(14)18/h1-6,11-13H,7-10H2/t21-/m1/s1
InChIKey: ZNASZZIYVWAOJK-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3CCC4(C3=O)CCOc5c4cc(cc5)Cl
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCOc5c4cc(cc5)Cl
CACTVS 3.385Clc1ccc2OCC[C]3(CCN(C3=O)c4cncc5ccccc45)c2c1
CACTVS 3.385Clc1ccc2OCC[C@]3(CCN(C3=O)c4cncc5ccccc45)c2c1
ACDLabs 12.01Clc1ccc2OCCC3(CCN(C3=O)c3cncc4ccccc43)c2c1
Name:(3'R)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-pyrrolidin]-2'-one
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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