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BioLiP

PDB CCD ID: C1N
Number of entries in BioLiP: 1
Chemical formula: C30 H40 F N3 O6
InChI: InChI=1S/C30H40FN3O6/c1-19(2)14-25(28(37)32-24(27(36)17-31)16-21-10-12-23(35)13-11-21)33-29(38)26(15-20(3)4)34-30(39)40-18-22-8-6-5-7-9-22/h5-13,19-20,24-26,35H,14-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)/t24-,25-,26-/m0/s1
InChIKey: JCRSHQCFRMCMOC-GSDHBNRESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)CF)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(=O)CF)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2
CACTVS 3.341CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)CF
CACTVS 3.341CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)CF
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)CF)Cc2ccc(O)cc2)CC(C)C)CC(C)C
Name:N-[(BENZYLOXY)CARBONYL]LEUCYL-N~1~-[3-FLUORO-1-(4-HYDROXYBENZYL)-2-OXOPROPYL]LEUCINAMIDE;
CBZ-LEU-LEU-TYR-CH2F
ChEMBL: CHEMBL72006
DrugBank: DB04653
ZINC: ZINC000026289134
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).
  • 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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