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BioLiP

PDB CCD ID: PCX
Number of entries in BioLiP: 4
Chemical formula: C9 H16 N4 O3
InChI: InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1
InChIKey: UYADDEKIZFRINK-LURJTMIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(=O)O)N1CCC1=O
ACDLabs 10.04O=C(O)C(N1C(=O)CC1)CCCNC(=[N@H])N
CACTVS 3.341NC(=N)NCCC[CH](N1CCC1=O)C(O)=O
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCC[C@@H](C(=O)O)N1CCC1=O
CACTVS 3.341NC(=N)NCCC[C@H](N1CCC1=O)C(O)=O
Name:DEOXYGUANIDINOPROCLAVAMINIC ACID
DrugBank: DB02475
ZINC: ZINC000001530512
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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