SEQ2FUN

BioLiP

PDB CCD ID: A1EQJ
Number of entries in BioLiP: 1
Chemical formula: C25 H33 F N6 O2
InChI: InChI=1S/C25H33FN6O2/c1-3-25(19-8-17(26)9-20(28-4-2)21(19)30-23(25)34)32-7-5-6-18(12-32)29-22(33)16-10-24(11-16)13-31(14-24)15-27/h8-9,16,18,28H,3-7,10-14H2,1-2H3,(H,29,33)(H,30,34)/t18-,25+/m1/s1
InChIKey: SXYDOCWKRRIRAC-CJAUYULYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNc1cc(F)cc2c1NC(=O)[C@@]2(CC)N3CCC[C@H](C3)NC(=O)C4CC5(C4)CN(C5)C#N
OpenEye OEToolkits 2.0.7CC[C@@]1(c2cc(cc(c2NC1=O)NCC)F)N3CCC[C@H](C3)NC(=O)C4CC5(C4)CN(C5)C#N
CACTVS 3.385CCNc1cc(F)cc2c1NC(=O)[C]2(CC)N3CCC[CH](C3)NC(=O)C4CC5(C4)CN(C5)C#N
OpenEye OEToolkits 2.0.7CCC1(c2cc(cc(c2NC1=O)NCC)F)N3CCCC(C3)NC(=O)C4CC5(C4)CN(C5)C#N
Name:2-cyano-N-[(3R)-1-[(3S)-3-ethyl-7-(ethylamino)-5-fluoranyl-2-oxidanylidene-1H-indol-3-yl]piperidin-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide
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).