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BioLiP

PDB CCD ID: 00U
Number of entries in BioLiP: 0
Chemical formula: C15 H19 N3 O3
InChI: InChI=1S/C15H19N3O3/c16-15(10-11-4-2-1-3-5-11)7-9-17-8-6-12(13(19)20)18(17)14(15)21/h1-5,12H,6-10,16H2,(H,19,20)/t12-,15+/m0/s1
InChIKey: VSGVOMMUKACZDZ-SWLSCSKDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC2(CCN3CCC(N3C2=O)C(=O)O)N
CACTVS 3.370N[C@]1(CCN2CC[C@H](N2C1=O)C(O)=O)Cc3ccccc3
ACDLabs 12.01O=C(O)C2N1C(=O)C(N)(CCN1CC2)Cc3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2=O)C(=O)O)N
CACTVS 3.370N[C]1(CCN2CC[CH](N2C1=O)C(O)=O)Cc3ccccc3
Name:(1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxylic acid
ZINC: ZINC000098207727
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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