SEQ2FUN

BioLiP

PDB CCD ID: A1BH6
Number of entries in BioLiP: 1
Chemical formula: C30 H44 N8 O3
InChI: InChI=1S/C30H44N8O3/c1-5-26(40)38-19-30(20-38)9-10-37(18-30)29-34-27(22-7-6-8-24(16-22)36-11-13-41-14-12-36)33-28(35-29)32-23(15-21(2)3)17-25(39)31-4/h6-8,16,21,23H,5,9-15,17-20H2,1-4H3,(H,31,39)(H,32,33,34,35)/t23-/m0/s1
InChIKey: DLRWVWTVIJRPNB-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCC(=O)N1CC2(C1)CCN(C2)c3nc(nc(n3)NC(CC(C)C)CC(=O)NC)c4cccc(c4)N5CCOCC5
OpenEye OEToolkits 3.1.0.0CCC(=O)N1CC2(C1)CCN(C2)c3nc(nc(n3)N[C@@H](CC(C)C)CC(=O)NC)c4cccc(c4)N5CCOCC5
CACTVS 3.385CCC(=O)N1CC2(CCN(C2)c3nc(N[C@@H](CC(C)C)CC(=O)NC)nc(n3)c4cccc(c4)N5CCOCC5)C1
CACTVS 3.385CCC(=O)N1CC2(CCN(C2)c3nc(N[CH](CC(C)C)CC(=O)NC)nc(n3)c4cccc(c4)N5CCOCC5)C1
ACDLabs 14.52CNC(=O)CC(CC(C)C)Nc1nc(nc(n1)N1CCC2(CN(C2)C(=O)CC)C1)c1cc(ccc1)N1CCOCC1
Name:(3S)-N,5-dimethyl-3-({4-[3-(morpholin-4-yl)phenyl]-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-1,3,5-triazin-2-yl}amino)hexanamide
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).