SEQ2FUN

BioLiP

PDB CCD ID: A1EFT
Number of entries in BioLiP: 0
Chemical formula: C34 H32 Cl F N8 O5
InChI: InChI=1S/C34H32ClFN8O5/c1-48-25-7-3-5-23(36)27(25)29-22-13-18(35)8-10-20(22)28-17(15-39-29)16-40-34(42-28)41-19-9-11-21(26(14-19)49-2)30-31(45)44-33(43-30)38-12-4-6-24(37)32(46)47/h3,5,7-11,13-14,16,24,30H,4,6,12,15,37H2,1-2H3,(H,46,47)(H,40,41,42)(H2,38,43,44,45)/t24-,30+/m0/s1
InChIKey: CNANQAPNLZLTTG-QABMSTFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5OC)ccc1[CH]6NC(=NC6=O)NCCC[CH](N)C(O)=O
CACTVS 3.385COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5OC)ccc1[C@H]6NC(=NC6=O)NCCC[C@H](N)C(O)=O
OpenEye OEToolkits 2.0.7COc1cccc(c1C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(c(c5)OC)C6C(=O)N=C(N6)NCCCC(C(=O)O)N)F
OpenEye OEToolkits 2.0.7COc1cccc(c1C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(c(c5)OC)[C@@H]6C(=O)N=C(N6)NCCC[C@@H](C(=O)O)N)F
Name:(2~{S})-2-azanyl-5-[[(5~{R})-5-[4-[[9-chloranyl-7-(2-fluoranyl-6-methoxy-phenyl)-5~{H}-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxy-phenyl]-4-oxidanylidene-1,5-dihydroimidazol-2-yl]amino]pentanoic acid
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).