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BioLiP

PDB CCD ID: HV8
Number of entries in BioLiP: 0
Chemical formula: C19 H24 N2 O4
InChI: InChI=1S/C19H24N2O4/c1-25-15-9-7-14(8-10-15)12-21-17(19(23)24)18(22)16(20)11-13-5-3-2-4-6-13/h2-10,16-18,21-22H,11-12,20H2,1H3,(H,23,24)/t16-,17+,18+/m0/s1
InChIKey: AVFPMZJMLUQFAA-RCCFBDPRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(NCc1ccc(OC)cc1)C(O)C(N)Cc2ccccc2
CACTVS 3.370COc1ccc(CN[C@H]([C@H](O)[C@@H](N)Cc2ccccc2)C(O)=O)cc1
CACTVS 3.370COc1ccc(CN[CH]([CH](O)[CH](N)Cc2ccccc2)C(O)=O)cc1
OpenEye OEToolkits 1.7.0COc1ccc(cc1)CNC(C(C(Cc2ccccc2)N)O)C(=O)O
OpenEye OEToolkits 1.7.0COc1ccc(cc1)CN[C@H]([C@@H]([C@H](Cc2ccccc2)N)O)C(=O)O
Name:BENZYL-2-AMINO-PARAMETHOXY-BENZYLSTATINE
ZINC: ZINC000033821362
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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