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BioLiP

PDB CCD ID: 52V
Number of entries in BioLiP: 4
Chemical formula: C24 H26 N4 O
InChI: InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m1/s1
InChIKey: XZXVRKHUCSXVBM-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc(cc(c1)c2c(C)cccc2C)[CH](C)C#Cc3c(C)nc(N)nc3N
CACTVS 3.341COc1cc(cc(c1)c2c(C)cccc2C)[C@H](C)C#Cc3c(C)nc(N)nc3N
ACDLabs 10.04C(#CC(c2cc(c1c(cccc1C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N
OpenEye OEToolkits 1.5.0Cc1cccc(c1c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1c2cc(cc(c2)OC)[C@H](C)C#Cc3c(nc(nc3N)N)C)C
Name:5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
ChEMBL: CHEMBL576976
ZINC: ZINC000040860443
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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