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BioLiP Library

PDB CCD ID: 677
Number of entries in BioLiP: 2
Chemical formula: C18 H16 F3 N3 O2 S
InChI: InChI=1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1
InChIKey: HJJAYSSCWGUPKO-ABAIWWIYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc2c(c1)nc3n2C[C@@H]([C@H](C3)c4cc(c(cc4F)F)F)N
CACTVS 3.341C[S](=O)(=O)c1ccc2n3C[CH](N)[CH](Cc3nc2c1)c4cc(F)c(F)cc4F
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc2c(c1)nc3n2CC(C(C3)c4cc(c(cc4F)F)F)N
CACTVS 3.341C[S](=O)(=O)c1ccc2n3C[C@H](N)[C@H](Cc3nc2c1)c4cc(F)c(F)cc4F
ACDLabs 10.04O=S(=O)(c2cc1nc4n(c1cc2)CC(N)C(c3cc(F)c(F)cc3F)C4)C
Name:(2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine
ChEMBL: CHEMBL1197118
DrugBank: DB07193
ZINC: ZINC000034635756
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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