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BioLiP

PDB CCD ID: SDR
Number of entries in BioLiP: 2
Chemical formula: C15 H26 N2 O6
InChI: InChI=1S/C15H26N2O6/c1-3-4-5-6-7-8-11(15(22)23)17-14(21)12(9-13(19)20)16-10(2)18/h11-12H,3-9H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)(H,22,23)/t11-,12-/m0/s1
InChIKey: IRKQLRPKWIMPEM-RYUDHWBXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCCCCCCC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C
OpenEye OEToolkits 1.7.2CCCCCCC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
CACTVS 3.370CCCCCCC[CH](NC(=O)[CH](CC(O)=O)NC(C)=O)C(O)=O
CACTVS 3.370CCCCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(O)=O
ACDLabs 12.01O=C(NC(C(=O)O)CCCCCCC)C(NC(=O)C)CC(=O)O
Name:(2S)-2-[(N-acetyl-L-alpha-aspartyl)amino]nonanoic acid
ZINC: ZINC000073198981
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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