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BioLiP

PDB CCD ID: 7HZ
Number of entries in BioLiP: 28
Chemical formula: C28 H35 N5 O7
InChI: InChI=1S/C28H35N5O7/c1-17-13-22(32-39-17)27(37)30-21(14-24(34)33-40-28(2,3)4)26(36)31-23(16-38-5)25(35)29-15-19-11-8-10-18-9-6-7-12-20(18)19/h6-13,21,23H,14-16H2,1-5H3,(H,29,35)(H,30,37)(H,31,36)(H,33,34)/t21-,23-/m0/s1
InChIKey: SDQPNMCIUPBBDV-GMAHTHKFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC[CH](NC(=O)[CH](CC(=O)NOC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc2cccc3ccccc23
CACTVS 3.385COC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc2cccc3ccccc23
ACDLabs 12.01c1c(onc1C(=O)NC(C(=O)NC(COC)C(=O)NCc2c3c(ccc2)cccc3)CC(NOC(C)(C)C)=O)C
OpenEye OEToolkits 2.0.6Cc1cc(no1)C(=O)NC(CC(=O)NOC(C)(C)C)C(=O)NC(COC)C(=O)NCc2cccc3c2cccc3
OpenEye OEToolkits 2.0.6Cc1cc(no1)C(=O)N[C@@H](CC(=O)NOC(C)(C)C)C(=O)N[C@@H](COC)C(=O)NCc2cccc3c2cccc3
Name:N-tert-butoxy-N~2~-(5-methyl-1,2-oxazole-3-carbonyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide
ZINC: ZINC000584905434
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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