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BioLiP

PDB CCD ID: O27
Number of entries in BioLiP: 1
Chemical formula: C23 H28 F3 N5 O2 S
InChI: InChI=1S/C23H28F3N5O2S/c24-23(25,26)20-14-5-1-3-7-16(14)31(30-20)12-18(32)29-22-19(15-6-2-4-8-17(15)34-22)21(33)28-13-9-10-27-11-13/h13,27H,1-12H2,(H,28,33)(H,29,32)/t13-/m1/s1
InChIKey: CFYCEUGQUDABFL-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)NC5CCNC5)C(F)(F)F)C1
OpenEye OEToolkits 1.7.6C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)N[C@@H]5CCNC5)C(F)(F)F)C1
ACDLabs 12.01FC(F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc5c(c3C(=O)NC4CCNC4)CCCC5
CACTVS 3.370FC(F)(F)c1nn(CC(=O)Nc2sc3CCCCc3c2C(=O)N[CH]4CCNC4)c5CCCCc15
CACTVS 3.370FC(F)(F)c1nn(CC(=O)Nc2sc3CCCCc3c2C(=O)N[C@@H]4CCNC4)c5CCCCc15
Name:N-[(3R)-pyrrolidin-3-yl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
ChEMBL: CHEMBL1234889
ZINC: ZINC000058660649
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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