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BioLiP

PDB CCD ID: 7K0
Number of entries in BioLiP: 1
Chemical formula: C18 H29 N4 O7 P
InChI: InChI=1S/C18H29N4O7P/c1-12(2)8-14(17(24)25)21-16(23)15(9-19)22-30(27,28)11-20-18(26)29-10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11,19H2,1-2H3,(H,20,26)(H,21,23)(H,24,25)(H2,22,27,28)/t14-,15-/m0/s1
InChIKey: XZHIMTMEWJSRRL-GJZGRUSLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CN)NP(=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](CN)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)O)NC(=O)C(CN)NP(=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](CN)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
Name:(2~{S})-2-[[(2~{S})-3-azanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]-4-methyl-pentanoic acid
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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