SEQ2FUN

BioLiP

PDB CCD ID: A1D70
Number of entries in BioLiP: 1
Chemical formula: C23 H32 Cl N9 O4
InChI: InChI=1S/C23H32ClN9O4/c1-14(35)33-11-10-32(13-18(33)20(37)27-9-7-19(25)36)23-30-21(26-2)29-22(31-23)28-17(8-12-34)15-5-3-4-6-16(15)24/h3-6,17-18,34H,7-13H2,1-2H3,(H2,25,36)(H,27,37)(H2,26,28,29,30,31)/t17-,18-/m0/s1
InChIKey: JPUUFERFUXBQSE-ROUUACIJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1nc(N[C@@H](CCO)c2ccccc2Cl)nc(n1)N3CCN([C@@H](C3)C(=O)NCCC(N)=O)C(C)=O
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(C[C@H]1C(=O)NCCC(=O)N)c2nc(nc(n2)N[C@@H](CCO)c3ccccc3Cl)NC
CACTVS 3.385CNc1nc(N[CH](CCO)c2ccccc2Cl)nc(n1)N3CCN([CH](C3)C(=O)NCCC(N)=O)C(C)=O
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1C(=O)NCCC(=O)N)c2nc(nc(n2)NC(CCO)c3ccccc3Cl)NC
Name:(2~{S})-~{N}-(3-azanyl-3-oxidanylidene-propyl)-4-[4-[[(1~{S})-1-(2-chlorophenyl)-3-oxidanyl-propyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]-1-ethanoyl-piperazine-2-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).