SEQ2FUN

BioLiP

PDB CCD ID: ATI
Number of entries in BioLiP: 0
Chemical formula: C21 H38 N4 O8
InChI: InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15-,16+,17+/m1/s1
InChIKey: QFAADIRHLBXJJS-FITYOTRXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CC(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)O)O)N
OpenEye OEToolkits 1.7.6CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N
CACTVS 3.370CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O
CACTVS 3.370CC(C)C[CH](N)[CH](O)C(=O)N[CH](C(C)C)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(O)=O
ACDLabs 12.01O=C(NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)O)C(C)C)C(C)C)C(O)C(N)CC(C)C
Name:N-(3-AMINO-2-HYDROXY-5-METHYLHEXANOYL)VALYLVALYLASPARTIC ACID;
AMASTATIN
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).