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BioLiP

PDB CCD ID: S3A
Number of entries in BioLiP: 8
Chemical formula: C12 H21 N O12 P2
InChI: InChI=1S/C12H21NO12P2/c1-7(14)13-9(12(19)20)4-5-26(21,25-27(22,23)24)6-8(11(17)18)2-3-10(15)16/h8-9H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H2,22,23,24)/t8-,9-,26+/m1/s1
InChIKey: GAWJDXYZTLOFMC-UXDGFGRTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH](CC[P](=O)(C[CH](CCC(O)=O)C(O)=O)O[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)NC(CCP(=O)(CC(CCC(=O)O)C(=O)O)OP(=O)(O)O)C(=O)O
CACTVS 3.385CC(=O)N[C@H](CC[P@@](=O)(C[C@@H](CCC(O)=O)C(O)=O)O[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)N[C@H](CC[P@@](=O)(C[C@@H](CCC(=O)O)C(=O)O)OP(=O)(O)O)C(=O)O
Name:(2~{S})-2-[[[(3~{R})-3-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-phosphonooxy-phosphoryl]methyl]pentanedioic 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)(download the PDF file).
  • 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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