SEQ2FUN

BioLiP

PDB CCD ID: A1JNF
Number of entries in BioLiP: 2
Chemical formula: C29 H33 Cl N4 O4 S
InChI: InChI=1S/C29H33ClN4O4S/c1-19(35)34(18-21-12-8-13-22(30)16-21)33-26(36)23(17-20-10-6-5-7-11-20)31-28(38)25(29(2,3)4)32-27(37)24-14-9-15-39-24/h5-16,23,25H,17-18H2,1-4H3,(H,31,38)(H,32,37)(H,33,36)/t23-,25+/m0/s1
InChIKey: KIRKUISXIIXMJH-UKILVPOCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N(Cc1cccc(c1)Cl)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)c3cccs3
CACTVS 3.385CC(=O)N(Cc1cccc(Cl)c1)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)c3sccc3)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(=O)N(Cc1cccc(c1)Cl)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)c3cccs3
CACTVS 3.385CC(=O)N(Cc1cccc(Cl)c1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c3sccc3)C(C)(C)C
Name:N-[(2S)-1-[[(2S)-1-[2-[(3-chlorophenyl)methyl]-2-ethanoyl-hydrazinyl]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-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).