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BioLiP

PDB CCD ID: CJO
Number of entries in BioLiP: 0
Chemical formula: C15 H21 N3 O5
InChI: InChI=1S/C15H21N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-5,8,11,13-14,17,19-20H,6-7,16H2,1H3,(H,21,22)/t8-,11-,13+,14?/m1/s1
InChIKey: BZMNQTKYDIZOBE-CZVDBWHYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(C1NC(C(=O)N1CC(=O)O)Cc2ccc(cc2)O)N)O
CACTVS 3.341C[C@@H](O)[C@H](N)[C@@H]1N[C@H](Cc2ccc(O)cc2)C(=O)N1CC(O)=O
ACDLabs 10.04O=C1N(CC(=O)O)C(NC1Cc2ccc(O)cc2)C(N)C(O)C
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C1N[C@@H](C(=O)N1CC(=O)O)Cc2ccc(cc2)O)N)O
CACTVS 3.341C[CH](O)[CH](N)[CH]1N[CH](Cc2ccc(O)cc2)C(=O)N1CC(O)=O
Name:[(2R,4R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
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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