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BioLiP

PDB CCD ID: N9C
Number of entries in BioLiP: 1
Chemical formula: C22 H23 F3 N4 O4
InChI: InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1
InChIKey: YCBAQKQAINQRFW-UGSOOPFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)N[C@H]1c2ccccc2-c3cccnc3N(C1=O)CCO)NC(=O)CCC(F)(F)F
CACTVS 3.385C[CH](NC(=O)CCC(F)(F)F)C(=O)N[CH]1C(=O)N(CCO)c2ncccc2c3ccccc13
CACTVS 3.385C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2c3ccccc13
OpenEye OEToolkits 2.0.7CC(C(=O)NC1c2ccccc2-c3cccnc3N(C1=O)CCO)NC(=O)CCC(F)(F)F
Name:4,4,4-tris(fluoranyl)-N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxidanylidene-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxidanylidene-propan-2-yl]butanamide;
Crenigacestat
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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