SEQ2FUN

BioLiP

PDB CCD ID: A1ITF
Number of entries in BioLiP: 1
Chemical formula: C20 H23 F N6 O2
InChI: InChI=1S/C20H23FN6O2/c1-29-17-7-14(10-27(12-17)19(28)13-6-16(8-22)24-9-13)18-2-4-23-20(25-18)26-5-3-15(21)11-26/h2,4,6,9,14-15,17,24H,3,5,7,10-12H2,1H3/t14-,15+,17+/m0/s1
InChIKey: OVZHFGJRKASRRF-ZMSDIMECSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C@@H]1C[C@@H](CN(C1)C(=O)c2c[nH]c(c2)C#N)c3ccnc(n3)N4CC[C@@H](F)C4
CACTVS 3.385CO[CH]1C[CH](CN(C1)C(=O)c2c[nH]c(c2)C#N)c3ccnc(n3)N4CC[CH](F)C4
OpenEye OEToolkits 2.0.7COC1CC(CN(C1)C(=O)c2cc([nH]c2)C#N)c3ccnc(n3)N4CCC(C4)F
OpenEye OEToolkits 2.0.7CO[C@@H]1C[C@@H](CN(C1)C(=O)c2cc([nH]c2)C#N)c3ccnc(n3)N4CC[C@H](C4)F
Name:4-[(3~{S},5~{R})-3-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-piperidin-1-yl]carbonyl-1~{H}-pyrrole-2-carbonitrile
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).