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BioLiP Library

PDB CCD ID: 7QX
Number of entries in BioLiP: 1
Chemical formula: C12 H22 N2 O4
InChI: InChI=1S/C12H22N2O4/c1-4-7(2)9-11(17)13-8(10(16)14-9)5-12(3,18)6-15/h7-9,15,18H,4-6H2,1-3H3,(H,13,17)(H,14,16)/t7-,8-,9-,12+/m0/s1
InChIKey: KJJLKZILTAEYLN-PHGLEFOZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](C)[CH]1NC(=O)[CH](C[C](C)(O)CO)NC1=O
OpenEye OEToolkits 2.0.7CCC(C)C1C(=O)NC(C(=O)N1)CC(C)(CO)O
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N1)C[C@](C)(CO)O
CACTVS 3.385CC[C@H](C)[C@@H]1NC(=O)[C@H](C[C@@](C)(O)CO)NC1=O
Name:(3S,6S)-3-[(2S)-butan-2-yl]-6-[(2R)-2-methyl-2,3-bis(oxidanyl)propyl]piperazine-2,5-dion
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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