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BioLiP

PDB CCD ID: 8TK
Number of entries in BioLiP: 1
Chemical formula: C21 H18 N6 O S
InChI: InChI=1S/C21H18N6OS/c1-12-10-29-17-8-15(13(2)26-20-16(9-22)19(23)24-11-25-20)18(21(28)27(12)17)14-6-4-3-5-7-14/h3-8,10-11,13H,1-2H3,(H3,23,24,25,26)/t13-/m0/s1
InChIKey: XLCBQUCCOPILIO-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4ccccc4
CACTVS 3.385C[C@H](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4ccccc4
OpenEye OEToolkits 2.0.6CC1=CSC2=CC(=C(C(=O)N12)c3ccccc3)C(C)Nc4c(c(ncn4)N)C#N
OpenEye OEToolkits 2.0.6CC1=CSC2=CC(=C(C(=O)N12)c3ccccc3)[C@H](C)Nc4c(c(ncn4)N)C#N
Name:4-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile
ChEMBL: CHEMBL4073594
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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