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BioLiP

PDB CCD ID: Y32
Number of entries in BioLiP: 2
Chemical formula: C18 H18 N2 O5
InChI: InChI=1S/C18H18N2O5/c19-16(21)10-9-15(18(23)24)20-17(22)12-5-4-8-14(11-12)25-13-6-2-1-3-7-13/h1-8,11,15H,9-10H2,(H2,19,21)(H,20,22)(H,23,24)/t15-/m0/s1
InChIKey: MLMXIRRYCOORCS-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)CC[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cccc(c2)C(=O)NC(CCC(=O)N)C(=O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cccc(c2)C(=O)N[C@@H](CCC(=O)N)C(=O)O
CACTVS 3.385NC(=O)CC[CH](NC(=O)c1cccc(Oc2ccccc2)c1)C(O)=O
Name:(2~{S})-5-azanyl-5-oxidanylidene-2-[(3-phenoxyphenyl)carbonylamino]pentanoic 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).
  • 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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