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BioLiP

PDB CCD ID: ZYZ
Number of entries in BioLiP: 1
Chemical formula: C16 H23 N O6 Se
InChI: InChI=1S/C16H23NO6Se/c1-16(2,3)23-15(19)17-13(14(18)22-4)9-11-5-7-12(8-6-11)10-24(20)21/h5-8,13H,9-10H2,1-4H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKey: CEUSGDKNGCAEAX-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OC(C)(C)C)NC(C(=O)OC)Cc1ccc(cc1)C[Se](=O)O
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)C[Se](=O)O)C(=O)OC
CACTVS 3.341COC(=O)[C@H](Cc1ccc(C[Se](O)=O)cc1)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NC(Cc1ccc(cc1)C[Se](=O)O)C(=O)OC
CACTVS 3.341COC(=O)[CH](Cc1ccc(C[Se](O)=O)cc1)NC(=O)OC(C)(C)C
Name:(4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid
DrugBank: DB08783
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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