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BioLiP

PDB CCD ID: G20
Number of entries in BioLiP: 2
Chemical formula: C14 H23 N5 O5
InChI: InChI=1S/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1
InChIKey: QPJWMZVTNXFTKV-JMJZKYOTSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C=1OC(C(=O)N(CCC)C)C(NC(=O)C)C(NC(=[N@H])N)C=1
CACTVS 3.341CCCN(C)C(=O)[C@@H]1OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0[H]N=C(N)NC1C=C(OC(C1NC(=O)C)C(=O)N(C)CCC)C(=O)O
CACTVS 3.341CCCN(C)C(=O)[CH]1OC(=C[CH](NC(N)=N)[CH]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\N[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)C(=O)N(C)CCC)C(=O)O
Name:5-N-acetyl-4-guanidino-6-methyl(propyl) carboxamide-4,5-dihydro-2H-pyran-2-carboxylic acid;
4-ACETYL-4-GUANIDINO-6-METHYL(PROPYL)CARBOXAMIDE-4,5-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID
ChEMBL: CHEMBL300461
DrugBank: DB03503
ZINC: ZINC000006380100
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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