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BioLiP

PDB CCD ID: PKA
Number of entries in BioLiP: 4
Chemical formula: C21 H21 Cl N2 O
InChI: InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1
InChIKey: RAVIZVQZGXBOQO-CQSZACIVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccccc1c3nc(cc2c3cccc2)C(=O)N(C(C)CC)C
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl
OpenEye OEToolkits 1.7.6CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl
CACTVS 3.385CC[CH](C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl
Name:N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
ChEMBL: CHEMBL416715
ZINC: ZINC000003870481
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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