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BioLiP

PDB CCD ID: NRV
Number of entries in BioLiP: 1
Chemical formula: C16 H20 F N5 S
InChI: InChI=1S/C16H20FN5S/c1-4-22(5-2)8-9-23-16-18-15-14(19-20-16)12-10-11(17)6-7-13(12)21(15)3/h6-7,10H,4-5,8-9H2,1-3H3
InChIKey: CBDNCFPVVCMFOD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)CCSc1nc2c(c3cc(ccc3n2C)F)nn1
CACTVS 3.385CCN(CC)CCSc1nnc2c3cc(F)ccc3n(C)c2n1
ACDLabs 12.01Cn2c1ccc(cc1c3c2nc(SCCN(CC)CC)nn3)F
Name:N,N-diethyl-2-[(8-fluoro-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine
ChEMBL: CHEMBL1524317
ZINC: ZINC000002205864
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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