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BioLiP

PDB CCD ID: 1BB
Number of entries in BioLiP: 1
Chemical formula: C24 H22 Cl N5 O
InChI: InChI=1S/C24H22ClN5O/c1-24(2)12-16-11-18(25)8-9-19(16)21(30-24)28-20(10-15-6-4-3-5-7-15)22-27-14-17(13-26)23(31)29-22/h3-9,11,14,20H,10,12H2,1-2H3,(H,28,30)(H,27,29,31)/t20-/m0/s1
InChIKey: SSQLUPVACAMCTQ-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3ccccc3)C4=NC(=O)C(=CN4)C#N
OpenEye OEToolkits 1.7.6CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)C(=CN4)C#N)Cl)C
ACDLabs 12.01Clc4cc1c(C(=NC(C)(C)C1)NC(C2=NC(=O)C(C#N)=CN2)Cc3ccccc3)cc4
CACTVS 3.370CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)C(=CN4)C#N
OpenEye OEToolkits 1.7.6CC1(Cc2cc(ccc2C(=N1)NC(Cc3ccccc3)C4=NC(=O)C(=CN4)C#N)Cl)C
Name:2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
ChEMBL: CHEMBL2346802
ZINC: ZINC000095602622
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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