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BioLiP

PDB CCD ID: EF8
Number of entries in BioLiP: 2
Chemical formula: C19 H37 N5 O5 P
InChI: InChI=1S/C19H36N5O5P/c1-4-15(5-2)29-18-13-16(12-17(20)19(18)23-14(3)25)30(26,27)28-11-9-7-6-8-10-22-24-21/h13,15,17-19,21H,4-12,20H2,1-3H3,(H-,23,25,26,27)/p+1/t17-,18+,19+/m0/s1
InChIKey: SQYBSQHYIJSZEH-IPMKNSEASA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(CC)OC1C=C(CC(C1NC(=O)C)N)P(=O)(O)OCCCCCCN=[N+]=N
OpenEye OEToolkits 2.0.6CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)P(=O)(O)OCCCCCCN=[N+]=N
CACTVS 3.385CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)[P](O)(=O)OCCCCCCN=[N+]=N
CACTVS 3.385CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)[P](O)(=O)OCCCCCCN=[N+]=N
Name:6-[[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-oxidanyl-phosphoryl]oxyhexylimino-azanylidene-azanium
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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