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BioLiP

PDB CCD ID: 3SC
Number of entries in BioLiP: 1
Chemical formula: C19 H12 Cl2 N6 S
InChI: InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2
InChIKey: AHPKUZJCNHGFQA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc4cccc(c1nc3c(SC#N)cnn3c(c1)NCc2ccncc2)c4Cl
CACTVS 3.341Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4ncc(SC#N)c4n2
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)Cl)c2cc(n3c(n2)c(cn3)SC#N)NCc4ccncc4
Name:5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine
DrugBank: DB07065
ZINC: ZINC000033295963
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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