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BioLiP

PDB CCD ID: 4HL
Number of entries in BioLiP: 0
Chemical formula: C16 H17 N3 O5
InChI: InChI=1S/C16H17N3O5/c17-12(16(23)24)5-10-6-13(15(22)7-14(10)21)19-18-8-9-1-3-11(20)4-2-9/h1-4,6-7,12,18,20,22H,5,8,17H2,(H,23,24)/b19-13+/t12-/m0/s1
InChIKey: RJWQUSDGNJBNSR-NHLWYUBBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CN/[NH+]=C/2\C=C(C(=O)C=C2[O-])C[C@@H](C(=O)O)N)O
CACTVS 3.370N[CH](CC1=CC(=[NH+]NCc2ccc(O)cc2)C(=CC1=O)[O-])C(O)=O
ACDLabs 12.01O=C1C=C([O-])/C(C=C1CC(C(=O)O)N)=[NH+]/NCc2ccc(O)cc2
CACTVS 3.370N[C@@H](CC1=CC(=[NH+]NCc2ccc(O)cc2)C(=CC1=O)[O-])C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1CN[NH+]=C2C=C(C(=O)C=C2[O-])CC(C(=O)O)N)O
Name:(6E)-4-[(2S)-2-amino-2-carboxyethyl]-6-[2-(4-hydroxybenzyl)hydraziniumylidene]-3-oxocyclohexa-1,4-dien-1-olate
ZINC: ZINC000098208488
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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