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BioLiP

PDB CCD ID: F0T
Number of entries in BioLiP: 1
Chemical formula: C16 H23 N3 O3
InChI: InChI=1S/C16H23N3O3/c1-2-22-15(20)9-18-16(21)19(10-12-3-4-12)11-13-5-7-14(17)8-6-13/h5-8,12H,2-4,9-11,17H2,1H3,(H,18,21)
InChIKey: PBAIODNVOMWARE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)CC2CC2
CACTVS 3.385CCOC(=O)CNC(=O)N(CC1CC1)Cc2ccc(N)cc2
Name:ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate
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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