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BioLiP

PDB CCD ID: QY6
Number of entries in BioLiP: 2
Chemical formula: C22 H20 Cl N3 O
InChI: InChI=1S/C22H20ClN3O/c23-16-6-7-19-18(12-16)22(9-10-25-19)8-3-11-26(21(22)27)20-14-24-13-15-4-1-2-5-17(15)20/h1-2,4-7,12-14,25H,3,8-11H2/t22-/m1/s1
InChIKey: GMEVLWIDIJTOMX-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CCNc5c4cc(cc5)Cl
ACDLabs 12.01O=C1N(CCCC11CCNc2ccc(Cl)cc21)c1cncc2ccccc21
CACTVS 3.385Clc1ccc2NCC[C@]3(CCCN(C3=O)c4cncc5ccccc45)c2c1
CACTVS 3.385Clc1ccc2NCC[C]3(CCCN(C3=O)c4cncc5ccccc45)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3CCCC4(C3=O)CCNc5c4cc(cc5)Cl
Name:(3R)-6'-chloro-1-(isoquinolin-4-yl)-2',3'-dihydro-1'H-spiro[piperidine-3,4'-quinolin]-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).
  • 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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