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BioLiP

PDB CCD ID: MI5
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N8 S
InChI: InChI=1S/C19H22N8S/c1-12-6-18(28-25-12)24-17-7-16(13-4-3-5-20-8-13)23-19-15(10-22-27(17)19)14-9-21-26(2)11-14/h6-7,9-11,13,20,24H,3-5,8H2,1-2H3/t13-/m1/s1
InChIKey: GZPYWHILDNLCNY-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(sn1)Nc2cc(nc3n2ncc3c4cnn(c4)C)[C@@H]5CCCNC5
CACTVS 3.370Cn1cc(cn1)c2cnn3c(Nc4snc(C)c4)cc(nc23)[CH]5CCCNC5
ACDLabs 12.01n5sc(Nc2n4ncc(c1cn(nc1)C)c4nc(c2)C3CCCNC3)cc5C
OpenEye OEToolkits 1.7.0Cc1cc(sn1)Nc2cc(nc3n2ncc3c4cnn(c4)C)C5CCCNC5
CACTVS 3.370Cn1cc(cn1)c2cnn3c(Nc4snc(C)c4)cc(nc23)[C@@H]5CCCNC5
Name:N-(3-methylisothiazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
ZINC: ZINC000034892297
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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