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BioLiP

PDB CCD ID: FVG
Number of entries in BioLiP: 1
Chemical formula: C25 H32 Cl F N6
InChI: InChI=1S/C25H32ClFN6/c1-16-10-18(11-17(2)23(16)27)15-33-22-13-19(26)12-21(32-7-3-4-20(32)14-28)24(22)30-25(33)31-8-5-29-6-9-31/h10-13,20,29H,3-9,14-15,28H2,1-2H3/t20-/m0/s1
InChIKey: CAPZSPOPEHSYOZ-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(Cn2c3cc(Cl)cc(N4CCC[C@H]4CN)c3nc2N5CCNCC5)cc(C)c1F
CACTVS 3.385Cc1cc(Cn2c3cc(Cl)cc(N4CCC[CH]4CN)c3nc2N5CCNCC5)cc(C)c1F
ACDLabs 12.01n4c2c(N1C(CCC1)CN)cc(cc2n(Cc3cc(c(c(C)c3)F)C)c4N5CCNCC5)Cl
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)N5CCCC5CN)Cl
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)N5CCC[C@H]5CN)Cl
Name:1-[(2S)-1-{6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazol-4-yl}pyrrolidin-2-yl]methanamine
ChEMBL: CHEMBL4215257
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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