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BioLiP

PDB CCD ID: DO3
Number of entries in BioLiP: 25
Chemical formula: C17 H32 N4 O7
InChI: InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t14-/m1/s1
InChIKey: IQUHNCOJRJBMSU-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O
ACDLabs 10.04O=C(O)CN1CCN(CCN(CCN(CC(O)C)CC1)CC(=O)O)CC(=O)O
OpenEye OEToolkits 1.5.0CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O
OpenEye OEToolkits 1.5.0C[C@H](CN1CC[N@](CCN(CC[N@](CC1)CC(=O)O)CC(=O)O)CC(=O)O)O
CACTVS 3.341C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O
Name:10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID
ZINC: ZINC000022016976
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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