SEQ2FUN

BioLiP

PDB CCD ID: BAA
Number of entries in BioLiP: 1
Chemical formula: C11 H21 N3 O4
InChI: InChI=1S/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7-/m0/s1
InChIKey: OAXZAMSRJZWMEV-BQBZGAKWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(N)=O
ACDLabs 10.04O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)N)C)C
OpenEye OEToolkits 1.5.0CC(C(=O)N)NC(=O)C(C)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
CACTVS 3.341C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(N)=O
Name:(TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE
DrugBank: DB03757
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).