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BioLiP

PDB CCD ID: ZRA
Number of entries in BioLiP: 1
Chemical formula: C18 H28 F N5 O4
InChI: InChI=1S/C18H28FN5O4/c1-12(15(25)10-19)23-16(26)14(8-5-9-22-17(20)21)24-18(27)28-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17,22H,5,8-11,20-21H2,1H3,(H,23,26)(H,24,27)/t12-,14-/m0/s1
InChIKey: FAAPWXRBXXSQNJ-JSGCOSHPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C(=O)CF)NC(=O)[C@H](CCCNC(N)N)NC(=O)OCc1ccccc1
CACTVS 3.370C[C@H](NC(=O)[C@H](CCCNC(N)N)NC(=O)OCc1ccccc1)C(=O)CF
ACDLabs 12.01FCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CCCNC(N)N)C
CACTVS 3.370C[CH](NC(=O)[CH](CCCNC(N)N)NC(=O)OCc1ccccc1)C(=O)CF
OpenEye OEToolkits 1.7.0CC(C(=O)CF)NC(=O)C(CCCNC(N)N)NC(=O)OCc1ccccc1
Name:BENZOYL-ARGININE-ALANINE-FLUORO-METHYL KETONE;
benzyl [(2S)-5-[(diaminomethyl)amino]-1-{[(2S)-4-fluoro-3-oxobutan-2-yl]amino}-1-oxopentan-2-yl]carbamate
DrugBank: DB03536
ZINC: ZINC000098209677
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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