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BioLiP

PDB CCD ID: YWE
Number of entries in BioLiP: 9
Chemical formula: C21 H18 Cl F2 N5 O3
InChI: InChI=1S/C21H18ClF2N5O3/c1-29-10-25-18(28-29)9-32-21(31)27-17-7-4-12-13(3-6-16(24)19(12)17)20(30)26-11-2-5-15(23)14(22)8-11/h2-3,5-6,8,10,17H,4,7,9H2,1H3,(H,26,30)(H,27,31)/t17-/m0/s1
InChIKey: DMJDVZSGLNPLSS-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cnc(n1)COC(=O)NC2CCc3c2c(ccc3C(=O)Nc4ccc(c(c4)Cl)F)F
CACTVS 3.385Cn1cnc(COC(=O)N[CH]2CCc3c(ccc(F)c23)C(=O)Nc4ccc(F)c(Cl)c4)n1
OpenEye OEToolkits 2.0.7Cn1cnc(n1)COC(=O)N[C@H]2CCc3c2c(ccc3C(=O)Nc4ccc(c(c4)Cl)F)F
CACTVS 3.385Cn1cnc(COC(=O)N[C@H]2CCc3c(ccc(F)c23)C(=O)Nc4ccc(F)c(Cl)c4)n1
ACDLabs 12.01Cn1cnc(COC(=O)NC2CCc3c(ccc(F)c32)C(=O)Nc2ccc(F)c(Cl)c2)n1
Name:(1-methyl-1H-1,2,4-triazol-3-yl)methyl {(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl}carbamate
ChEMBL: CHEMBL5184427
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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