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BioLiP

PDB CCD ID: 2CZ
Number of entries in BioLiP: 2
Chemical formula: C8 H16 N2 O4
InChI: InChI=1S/C8H16N2O4/c1-4(11)10-5-2-9-3-6(12)8(14)7(5)13/h5-9,12-14H,2-3H2,1H3,(H,10,11)/t5-,6-,7+,8+/m0/s1
InChIKey: RGHXJBVAPJFIEQ-RULNZFCNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01O=C(NC1CNCC(O)C(O)C1O)C
OpenEye OEToolkits 1.7.6CC(=O)NC1CNCC(C(C1O)O)O
OpenEye OEToolkits 1.7.6CC(=O)N[C@H]1CNC[C@@H]([C@H]([C@@H]1O)O)O
CACTVS 3.385CC(=O)N[CH]1CNC[CH](O)[CH](O)[CH]1O
Name:N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide
ChEMBL: CHEMBL538458
ZINC: ZINC000084835227
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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