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BioLiP

PDB CCD ID: XDY
Number of entries in BioLiP: 0
Chemical formula: C14 H20 N4 O5
InChI: InChI=1S/C14H20N4O5/c1-8-5-17(14(23)16-13(8)22)6-11(19)18(7-12(20)21)10-4-2-3-9(10)15/h5,9-10H,2-4,6-7,15H2,1H3,(H,20,21)(H,16,22,23)/t9-,10-/m0/s1
InChIKey: LPWTXUYWYQYXJR-UWVGGRQHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CN(CC(=O)N(CC(O)=O)[C@H]2CCC[C@@H]2N)C(=O)NC1=O
ACDLabs 12.01C(CN(C1C(N)CCC1)C(=O)CN2C(NC(=O)C(C)=C2)=O)(O)=O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)CC(=O)N(CC(=O)O)C2CCCC2N
CACTVS 3.385CC1=CN(CC(=O)N(CC(O)=O)[CH]2CCC[CH]2N)C(=O)NC1=O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)CC(=O)N(CC(=O)O)[C@H]2CCC[C@@H]2N
Name:N-[(1S,2S)-2-aminocyclopentyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
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).
  • 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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