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BioLiP

PDB CCD ID: VRC
Number of entries in BioLiP: 1
Chemical formula: C7 H8 N2 O3
InChI: InChI=1S/C7H8N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,6H,4,8H2
InChIKey: RIRRHVGTJTXLLP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1=CC(=O)C(=CC1N(=O)=O)CN
ACDLabs 12.01O=N(=O)C1C=CC(=O)C(CN)=C1
CACTVS 3.385NCC1=C[C@H](C=CC1=O)[N](=O)=O
CACTVS 3.385NCC1=C[CH](C=CC1=O)[N](=O)=O
Name:(4S)-2-(aminomethyl)-4-nitrocyclohexa-2,5-dien-1-one
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)(download the PDF file).
  • 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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