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BioLiP Library

PDB CCD ID: HG7
Number of entries in BioLiP: 0
Chemical formula: C13 H21 N3 O2
InChI: InChI=1S/C13H21N3O2/c1-16(2)8-4-7-15-13(18)12(14)10-5-3-6-11(17)9-10/h3,5-6,9,12,17H,4,7-8,14H2,1-2H3,(H,15,18)/t12-/m0/s1
InChIKey: KSEUOWAHQDFOCP-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(C)CCCNC(=O)[CH](N)c1cccc(O)c1
CACTVS 3.370CN(C)CCCNC(=O)[C@@H](N)c1cccc(O)c1
OpenEye OEToolkits 1.7.6CN(C)CCCNC(=O)[C@H](c1cccc(c1)O)N
OpenEye OEToolkits 1.7.6CN(C)CCCNC(=O)C(c1cccc(c1)O)N
Name:(2S)-2-azanyl-N-[3-(dimethylamino)propyl]-2-(3-hydroxyphenyl)ethanamide
ZINC: ZINC000083385171
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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