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BioLiP

PDB CCD ID: QM5
Number of entries in BioLiP: 6
Chemical formula: C18 H21 N3 O6
InChI: InChI=1S/C18H21N3O6/c1-26-14-8-6-13(7-9-14)21-20-12-4-2-11(3-5-12)10-27-16(18(24)25)15(19)17(22)23/h2-9,15-16,20-21H,10,19H2,1H3,(H,22,23)(H,24,25)/t15-,16-/m0/s1
InChIKey: FVCUHYYDCQQINH-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(NNc2ccc(CO[C@@H]([C@H](N)C(O)=O)C(O)=O)cc2)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)NNc2ccc(cc2)COC(C(C(=O)O)N)C(=O)O
CACTVS 3.385COc1ccc(NNc2ccc(CO[CH]([CH](N)C(O)=O)C(O)=O)cc2)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)NNc2ccc(cc2)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O
Name:(2~{S},3~{S})-2-azanyl-3-[[4-[2-(4-methoxyphenyl)hydrazinyl]phenyl]methoxy]butanedioic 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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