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BioLiP

PDB CCD ID: JUU
Number of entries in BioLiP: 0
Chemical formula: C18 H22 N2 O3
InChI: InChI=1S/C18H22N2O3/c19-16(11-14-7-3-1-4-8-14)17(21)13-20(18(22)23)12-15-9-5-2-6-10-15/h1-10,16-17,21H,11-13,19H2,(H,22,23)/t16-,17+/m0/s1
InChIKey: KDVNXIPFNGHIOW-DLBZAZTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(CN(Cc2ccccc2)C(=O)O)O)N
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H]([C@@H](CN(Cc2ccccc2)C(=O)O)O)N
CACTVS 3.385N[CH](Cc1ccccc1)[CH](O)CN(Cc2ccccc2)C(O)=O
CACTVS 3.385N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc2ccccc2)C(O)=O
Name:[(2~{R},3~{S})-3-azanyl-2-oxidanyl-4-phenyl-butyl]-(phenylmethyl)carbamic 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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