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BioLiP

PDB CCD ID: MOL
Number of entries in BioLiP: 0
Chemical formula: C15 H19 N3 O2
InChI: InChI=1/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/t13-,15+/m0/s1
InChIKey: JVDDTUQPPBUQDD-DZGCQCFKBL
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@]1(CCN2CC[C@@H](C=O)N2C1=O)Cc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2(CCN3CCC(N3C2=O)C=O)N
ACDLabs 10.04O=CC2N1C(=O)C(N)(CCN1CC2)Cc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2=O)C=O)N
CACTVS 3.341N[C]1(CCN2CC[CH](C=O)N2C1=O)Cc3ccccc3
Name:3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-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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