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BioLiP

PDB CCD ID: 2J3
Number of entries in BioLiP: 5
Chemical formula: C9 H20 O4
InChI: InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8-,9-/m1/s1
InChIKey: LCZVSXRMYJUNFX-IWSPIJDZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](O)CO[CH](C)CO[CH](C)CO
OpenEye OEToolkits 1.9.2CC(CO)OCC(C)OCC(C)O
ACDLabs 12.01O(C(CO)C)CC(OCC(O)C)C
OpenEye OEToolkits 1.9.2C[C@H](CO)OC[C@@H](C)OC[C@@H](C)O
CACTVS 3.385C[C@@H](O)CO[C@H](C)CO[C@H](C)CO
Name:(2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol
ZINC: ZINC000005751431
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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