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BioLiP Library

PDB CCD ID: BFB
Number of entries in BioLiP: 6
Chemical formula: C14 H20 N4 O2
InChI: InChI=1S/C14H20N4O2/c1-10(15)17-9-5-8-12(13(16)19)18-14(20)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H2,15,17)(H2,16,19)(H,18,20)/t12-/m0/s1
InChIKey: LWFFSSMDFWZNNW-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=N)NCCC[CH](NC(=O)c1ccccc1)C(N)=O
ACDLabs 10.04O=C(NC(C(=O)N)CCCNC(=[N@H])C)c1ccccc1
OpenEye OEToolkits 1.5.0[H]N=C(C)NCCCC(C(=O)N)NC(=O)c1ccccc1
OpenEye OEToolkits 1.5.0[H]/N=C(/C)\NCCC[C@@H](C(=O)N)NC(=O)c1ccccc1
CACTVS 3.341CC(=N)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O
Name:N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]BENZAMIDE;
(S)-N-ALPHA-BENZOYL-N5-(2-FLUORO-1-IMINOETHYL)-L-ORNITHINE AMIDE
DrugBank: DB07449
ZINC: ZINC000016051936
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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