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BioLiP

PDB CCD ID: 169
Number of entries in BioLiP: 1
Chemical formula: C18 H33 N7 O5
InChI: InChI=1S/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/t12-,13-/m0/s1
InChIKey: BVNQCAHTTOIOEK-STQMWFEESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[C@@H]([C@@H](CCCNC(=N)N)C=O)C(=O)O
CACTVS 3.341CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[C@@H]([C@@H](CCCNC(N)=N)C=O)C(O)=O
ACDLabs 10.04O=C(NC(C)(C)C)N1CCN(C(=O)NC(C(=O)O)C(C=O)CCCNC(=[N@H])N)CC1
CACTVS 3.341CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[CH]([CH](CCCNC(N)=N)C=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C)NC(=O)N1CCN(CC1)C(=O)NC(C(CCCNC(=N)N)C=O)C(=O)O
Name:1-(4-TERT-BUTYLCARBAMOYL-PIPERAZINE-1-CARBONYL)-3-(3-GUANIDINO-PROPYL)-4-OXO-AZETIDINE-2-CARBOXYLIC ACID
DrugBank: DB03417
ZINC: ZINC000012503583
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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