SEQ2FUN

BioLiP

PDB CCD ID: A1BKV
Number of entries in BioLiP: 1
Chemical formula: C24 H27 Cl2 N5 O5
InChI: InChI=1S/C24H27Cl2N5O5/c1-13(2)10-17(29-22(33)18-11-15-16(28-18)7-4-8-19(15)36-3)23(34)30-31(24(35)20(25)26)12-14-6-5-9-27-21(14)32/h4-9,11,13,17,20,28H,10,12H2,1-3H3,(H,27,32)(H,29,33)(H,30,34)/t17-/m0/s1
InChIKey: XAQBZJZQCBKCJV-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)CC(C(=O)NN(CC1=CC=CNC1=O)C(=O)C(Cl)Cl)NC(=O)c2cc3c([nH]2)cccc3OC
OpenEye OEToolkits 3.1.0.0CC(C)C[C@@H](C(=O)NN(CC1=CC=CNC1=O)C(=O)C(Cl)Cl)NC(=O)c2cc3c([nH]2)cccc3OC
ACDLabs 14.52O=C1NC=CC=C1CN(NC(=O)C(CC(C)C)NC(=O)c1cc2c(OC)cccc2[NH]1)C(=O)C(Cl)Cl
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)NN(CC3=CC=CNC3=O)C(=O)C(Cl)Cl
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)NN(CC3=CC=CNC3=O)C(=O)C(Cl)Cl
Name:N-[(2S)-1-{2-(dichloroacetyl)-2-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]hydrazin-1-yl}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-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).