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BioLiP

PDB CCD ID: 1XK
Number of entries in BioLiP: 12
Chemical formula: C26 H28 F N5 O3
InChI: InChI=1S/C26H28FN5O3/c1-16-7-22(32-6-5-26(15-33,25(32)35)20-3-4-20)11-23(30-16)24(34)28-12-17-8-18(10-21(27)9-17)19-13-29-31(2)14-19/h7-11,13-14,20,33H,3-6,12,15H2,1-2H3,(H,28,34)/t26-/m1/s1
InChIKey: SGTQLZKTLHEFII-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CC[C@@](C4=O)(CO)C5CC5
CACTVS 3.385Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@@](CO)(C5CC5)C4=O)c2
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CCC(C4=O)(CO)C5CC5
CACTVS 3.385Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](CO)(C5CC5)C4=O)c2
Name:4-[(3S)-3-cyclopropyl-3-(hydroxymethyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-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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