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BioLiP Library

PDB CCD ID: 8EI
Number of entries in BioLiP: 9
Chemical formula: C20 H20 Cl F N6 O3
InChI: InChI=1S/C20H20ClFN6O3/c1-27-8-13-12(18(27)19(29)24-11-3-5-15(22)14(21)7-11)4-6-16(13)25-20(30)31-9-17-23-10-28(2)26-17/h3,5,7-8,10,16H,4,6,9H2,1-2H3,(H,24,29)(H,25,30)/t16-/m0/s1
InChIKey: XELJQKQGQUNRJT-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc2c(c1C(=O)Nc3ccc(c(c3)Cl)F)CCC2NC(=O)OCc4ncn(n4)C
ACDLabs 12.01Cn1cnc(COC(=O)NC2CCc3c2cn(C)c3C(=O)Nc2ccc(F)c(Cl)c2)n1
OpenEye OEToolkits 2.0.7Cn1cc2c(c1C(=O)Nc3ccc(c(c3)Cl)F)CC[C@@H]2NC(=O)OCc4ncn(n4)C
CACTVS 3.385Cn1cnc(COC(=O)N[CH]2CCc3c2cn(C)c3C(=O)Nc4ccc(F)c(Cl)c4)n1
CACTVS 3.385Cn1cnc(COC(=O)N[C@H]2CCc3c2cn(C)c3C(=O)Nc4ccc(F)c(Cl)c4)n1
Name:(1-methyl-1H-1,2,4-triazol-3-yl)methyl {(4S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-4-yl}carbamate
ChEMBL: CHEMBL5169910
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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