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BioLiP

PDB CCD ID: 7TF
Number of entries in BioLiP: 1
Chemical formula: C34 H40 F N5 O4
InChI: InChI=1S/C34H40FN5O4/c35-28-17-30(36-20-28)32(41)38-29-18-31(40(22-29)34(43)27-11-12-27)33(42)37-19-25-7-3-23(4-8-25)1-2-24-5-9-26(10-6-24)21-39-13-15-44-16-14-39/h3-10,27-31,36H,11-22H2,(H,37,42)(H,38,41)/t28-,29+,30-,31+/m0/s1
InChIKey: QHISDRDMHBJAEJ-XFBWMNOSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385F[C@@H]1CN[C@@H](C1)C(=O)N[C@@H]2C[C@@H](N(C2)C(=O)C3CC3)C(=O)NCc4ccc(cc4)C#Cc5ccc(CN6CCOCC6)cc5
OpenEye OEToolkits 2.0.7c1cc(ccc1CNC(=O)C2CC(CN2C(=O)C3CC3)NC(=O)C4CC(CN4)F)C#Cc5ccc(cc5)CN6CCOCC6
OpenEye OEToolkits 2.0.7c1cc(ccc1CNC(=O)[C@H]2C[C@H](CN2C(=O)C3CC3)NC(=O)[C@@H]4C[C@@H](CN4)F)C#Cc5ccc(cc5)CN6CCOCC6
CACTVS 3.385F[CH]1CN[CH](C1)C(=O)N[CH]2C[CH](N(C2)C(=O)C3CC3)C(=O)NCc4ccc(cc4)C#Cc5ccc(CN6CCOCC6)cc5
Name:(2R,4R)-1-cyclopropylcarbonyl-4-[[(2S,4S)-4-fluoranylpyrrolidin-2-yl]carbonylamino]-N-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carboxamide
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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