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BioLiP

PDB CCD ID: 1SJ
Number of entries in BioLiP: 1
Chemical formula: C15 H26 N4 O4
InChI: InChI=1S/C15H26N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h6,10-13H,4-5,7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t11-,12+,13+/m0/s1
InChIKey: HGYRNBWLYZJBDT-YNEHKIRRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C(\N)/N[C@H]1C=C(C[C@H]([C@@H]1NC(=O)C)OC(CC)CC)C(=O)O
CACTVS 3.370CCC(CC)O[C@@H]1CC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.6CCC(CC)OC1CC(=CC(C1NC(=O)C)NC(=N)N)C(=O)O
CACTVS 3.370CCC(CC)O[CH]1CC(=C[CH](NC(N)=N)[CH]1NC(C)=O)C(O)=O
ACDLabs 12.01O=C(O)C1=CC(NC(=[N@H])N)C(NC(=O)C)C(OC(CC)CC)C1
Name:(3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
ChEMBL: CHEMBL1618066
ZINC: ZINC000064526875
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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