SEQ2FUN

BioLiP

PDB CCD ID: KRF
Number of entries in BioLiP: 1
Chemical formula: C22 H29 F N4 O2
InChI: InChI=1S/C22H29FN4O2/c1-14-6-7-19(23)18-13-20(25-21(14)18)22(29)24-16-4-3-5-17(12-16)27-10-8-26(9-11-27)15(2)28/h6-7,13,16-17,25H,3-5,8-12H2,1-2H3,(H,24,29)/t16-,17-/m1/s1
InChIKey: PGNLXEBQMQHFNK-IAGOWNOFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c2c1[nH]c(c2)C(=O)NC3CCCC(C3)N4CCN(CC4)C(=O)C)F
CACTVS 3.385CC(=O)N1CCN(CC1)[CH]2CCC[CH](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4c3
CACTVS 3.385CC(=O)N1CCN(CC1)[C@@H]2CCC[C@H](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4c3
OpenEye OEToolkits 2.0.7Cc1ccc(c2c1[nH]c(c2)C(=O)N[C@@H]3CCC[C@H](C3)N4CCN(CC4)C(=O)C)F
ACDLabs 12.01Fc1ccc(C)c2[NH]c(cc12)C(=O)NC1CC(CCC1)N1CCN(CC1)C(C)=O
Name:N-[(1R,3R)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide
ChEMBL: CHEMBL5169569
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).