SEQ2FUN

BioLiP

PDB CCD ID: REY
Number of entries in BioLiP: 1
Chemical formula: C12 H21 N3 O6
InChI: InChI=1S/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8+/m1/s1
InChIKey: ZMQJQOKNTYQVHO-SFYZADRCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(=O)O)NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+]
OpenEye OEToolkits 1.5.0C[C@H](C(=O)O)NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+]
CACTVS 3.341C[C@@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)O)C)CCCCC(C([O-])=O)NC(=O)C[NH3+]
CACTVS 3.341C[CH](NC(=O)CCCC[CH](NC(=O)C[NH3+])C([O-])=O)C(O)=O
Name:GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANINE
DrugBank: DB03927
ZINC: ZINC000003581164
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).