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BioLiP

PDB CCD ID: 7ID
Number of entries in BioLiP: 7
Chemical formula: C10 H19 N5 O5
InChI: InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1
InChIKey: QCGCETFHYOEVAI-WDSKDSINSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CC(=O)N[CH](CCCNC(N)=N)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N
CACTVS 3.385N[C@@H](CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C(CC(C(=O)O)NC(=O)CC(C(=O)O)N)CNC(=N)N
ACDLabs 12.01O=C(NC(CCCNC(=N)N)C(=O)O)CC(N)C(=O)O
Name:(2~{S})-4-[[(2~{S})-5-[[azanyl($l^{4}-azanylidene)methyl]amino]-1-$l^{1}-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-2-$l^{2}-azanyl-4-oxidanylidene-butanoic acid
ZINC: ZINC000050026817
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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