SEQ2FUN

BioLiP

PDB CCD ID: FRI
Number of entries in BioLiP: 5
Chemical formula: C33 H42 Cl2 N8 O4
InChI: InChI=1S/C33H42Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26H,11-15,17-18H2,1-4H3,(H,38,46)(H,39,44)(H4,36,37,40)/t26-/m1/s1
InChIKey: VCXMTWSYQSVWRK-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@H](C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(c(c3Cl)Cl)OCc4ccc(cc4)NC(=O)C)NC(=N)N
ACDLabs 10.04O=C(Nc1ccc(cc1)COc4ccc(c2nn(c(c2)C3CCN(C(=O)CNC(=O)C(NC(=[N@H])N)CC(C)C)CC3)C)c(Cl)c4Cl)C
CACTVS 3.341CC(C)C[CH](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(OCc4ccc(NC(C)=O)cc4)c(Cl)c3Cl
CACTVS 3.341CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(OCc4ccc(NC(C)=O)cc4)c(Cl)c3Cl
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(c(c3Cl)Cl)OCc4ccc(cc4)NC(=O)C)NC(=N)N
Name:2-GUANIDINO-4-METHYL-PENTANOIC ACID [2-(4-{5-[4-(4-ACETYLAMINO-BENZYLOXY)-2,3-DICHLORO-PHENYL]-2-METHYL-2H-PYRAZOL-3-YL}-PIPERIDIN-1-YL)-2-OXO-ETHYL]-AMIDE;
SP4160
DrugBank: DB02555
ZINC: ZINC000053683837
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).