SEQ2FUN

BioLiP

PDB CCD ID: CKN
Number of entries in BioLiP: 2
Chemical formula: C22 H33 N7 O2
InChI: InChI=1S/C22H33N7O2/c1-15(13-20(23)31)19-7-8-29-21(19)22(24-14-25-29)26-17-3-5-18(6-4-17)28-11-9-27(10-12-28)16(2)30/h7-8,14-15,17-18H,3-6,9-13H2,1-2H3,(H2,23,31)(H,24,25,26)/t15-,17-,18-/m1/s1
InChIKey: RGHNWSCEPVZMFH-KBAYOESNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](CC(N)=O)c1ccn2ncnc(N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(C)=O)c12
OpenEye OEToolkits 2.0.6C[C@H](CC(=O)N)c1ccn2c1c(ncn2)NC3CCC(CC3)N4CCN(CC4)C(=O)C
OpenEye OEToolkits 2.0.6CC(CC(=O)N)c1ccn2c1c(ncn2)NC3CCC(CC3)N4CCN(CC4)C(=O)C
CACTVS 3.385C[CH](CC(N)=O)c1ccn2ncnc(N[CH]3CC[CH](CC3)N4CCN(CC4)C(C)=O)c12
Name:(3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide
ChEMBL: CHEMBL4293607
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).