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BioLiP

PDB CCD ID: EFD
Number of entries in BioLiP: 1
Chemical formula: C33 H35 F4 N3 O2
InChI: InChI=1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/t26-,30-/m0/s1
InChIKey: PUKBOVABABRILL-YZNIXAGQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1N(C(C(CC1)C(Nc2ccc(c(c2)C(F)(F)F)C)=O)c3ccc(cc3)NC4CCCC4)C(c5c(cccc5F)C)=O
CACTVS 3.385Cc1ccc(NC(=O)[C@H]2CCCN([C@H]2c3ccc(NC4CCCC4)cc3)C(=O)c5c(C)cccc5F)cc1C(F)(F)F
CACTVS 3.385Cc1ccc(NC(=O)[CH]2CCCN([CH]2c3ccc(NC4CCCC4)cc3)C(=O)c5c(C)cccc5F)cc1C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1cccc(c1C(=O)N2CCCC(C2c3ccc(cc3)NC4CCCC4)C(=O)Nc5ccc(c(c5)C(F)(F)F)C)F
OpenEye OEToolkits 2.0.6Cc1cccc(c1C(=O)N2CCC[C@@H]([C@@H]2c3ccc(cc3)NC4CCCC4)C(=O)Nc5ccc(c(c5)C(F)(F)F)C)F
Name:avacopan;
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzene-1-carbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
ChEMBL: CHEMBL3989871
DrugBank: DB15011
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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