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BioLiP

PDB CCD ID: CWY
Number of entries in BioLiP: 3
Chemical formula: C16 H18 N2 O6
InChI: InChI=1S/C16H18N2O6/c1-24-8-4-2-3-7(5-8)13(19)18-9-6-16(17,15(22)23)12-10(9)11(12)14(20)21/h2-5,9-12H,6,17H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t9-,10-,11-,12-,16-/m0/s1
InChIKey: UXNRHIJPZNNDDJ-VZAVHYRXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)C(=O)N[CH]2C[C](N)([CH]3[CH]2[CH]3C(O)=O)C(O)=O
ACDLabs 12.01OC(C3(CC(NC(=O)c1cc(OC)ccc1)C2C(C(O)=O)C23)N)=O
OpenEye OEToolkits 2.0.6COc1cccc(c1)C(=O)N[C@H]2C[C@]([C@H]3[C@@H]2[C@@H]3C(=O)O)(C(=O)O)N
CACTVS 3.385COc1cccc(c1)C(=O)N[C@H]2C[C@](N)([C@H]3[C@@H]2[C@@H]3C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6COc1cccc(c1)C(=O)NC2CC(C3C2C3C(=O)O)(C(=O)O)N
Name:(1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
ChEMBL: CHEMBL4081453
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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