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BioLiP

PDB CCD ID: HEK
Number of entries in BioLiP: 0
Chemical formula: C25 H30 N12 O8
InChI: InChI=1S/C25H30N12O8/c1-13(39)28-7-23(42)31-17(12-38)8-36-10-19(32-34-36)14-2-15(4-16(3-14)25(44)45)20-11-37(35-33-20)9-18(26)24(43)30-6-22(41)29-5-21(27)40/h2-4,10-12,17-18H,5-9,26H2,1H3,(H2,27,40)(H,28,39)(H,29,41)(H,30,43)(H,31,42)(H,44,45)/t17-,18-/m0/s1
InChIKey: YGGHQLWFDQBKHZ-ROUUACIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)NCC(=O)NC(Cn1cc(nn1)c2cc(cc(c2)C(=O)O)c3cn(nn3)CC(C(=O)NCC(=O)NCC(=O)N)N)C=O
CACTVS 3.385CC(=O)NCC(=O)N[CH](Cn1cc(nn1)c2cc(cc(c2)c3cn(C[CH](N)C(=O)NCC(=O)NCC(N)=O)nn3)C(O)=O)C=O
OpenEye OEToolkits 2.0.6CC(=O)NCC(=O)N[C@@H](Cn1cc(nn1)c2cc(cc(c2)C(=O)O)c3cn(nn3)C[C@@H](C(=O)NCC(=O)NCC(=O)N)N)C=O
CACTVS 3.385CC(=O)NCC(=O)N[C@@H](Cn1cc(nn1)c2cc(cc(c2)c3cn(C[C@H](N)C(=O)NCC(=O)NCC(N)=O)nn3)C(O)=O)C=O
Name:3-[1-[(2~{S})-2-(2-acetamidoethanoylamino)-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]-5-[1-[(2~{S})-2-azanyl-3-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]benzoic acid
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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