SEQ2FUN

BioLiP

PDB CCD ID: I0Q
Number of entries in BioLiP: 1
Chemical formula: C33 H42 Cl2 N7 O4
InChI: InChI=1S/C33H41Cl2N7O4/c1-22(32(44)45)3-6-40-9-11-42(12-10-40)33-37-19-29(20-38-33)46-31-14-25(13-30(39-31)26-15-27(34)17-28(35)16-26)21-41-7-4-24(5-8-41)18-36-23(2)43/h13-17,19-20,22,24H,3-12,18,21H2,1-2H3,(H,36,43)(H,44,45)/p+1/t22-/m1/s1
InChIKey: GOXVJENOKGAJKU-JOCHJYFZSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CC[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2)C([O-])=O
OpenEye OEToolkits 2.0.7CC(CC[NH+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)C[NH+]5CCC(CC5)CNC(=O)C)C(=O)[O-]
OpenEye OEToolkits 2.0.7C[C@H](CC[NH+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)C[NH+]5CCC(CC5)CNC(=O)C)C(=O)[O-]
CACTVS 3.385C[C@H](CC[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2)C([O-])=O
Name:(2R)-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate
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).