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BioLiP

PDB CCD ID: IST
Number of entries in BioLiP: 0
Chemical formula: C8 H17 N O3
InChI: InChI=1S/C8H17NO3/c1-3-5(2)8(9)6(10)4-7(11)12/h5-6,8,10H,3-4,9H2,1-2H3,(H,11,12)/t5-,6-,8?/m0/s1
InChIKey: NUOADXFOULDPJQ-AJFZSALYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(C)C(C(CC(=O)O)O)N
CACTVS 3.341CC[C@H](C)[C@@H](N)[C@@H](O)CC(O)=O
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@H]([C@H](CC(=O)O)O)N
CACTVS 3.341CC[CH](C)[CH](N)[CH](O)CC(O)=O
ACDLabs 10.04O=C(O)CC(O)C(N)C(CC)C
Name:ISOSTATINE
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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