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BioLiP

PDB CCD ID: 0EF
Number of entries in BioLiP: 1
Chemical formula: C22 H32 N4 O6
InChI: InChI=1S/C22H32N4O6/c1-14(23-21(31)32-22(2,3)4)19(28)26-12-8-11-16(26)18(27)24-17(25-20(29)30)13-15-9-6-5-7-10-15/h5-7,9-10,14,16-17,25H,8,11-13H2,1-4H3,(H,23,31)(H,24,27)(H,29,30)/t14-,16-,17+/m0/s1
InChIKey: YLCJIHHAPKJGHH-BHYGNILZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](NC(=O)OC(C)(C)C)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)NC(O)=O
OpenEye OEToolkits 1.7.0CC(C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)NC(=O)O)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.7.0C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)NC(=O)O)NC(=O)OC(C)(C)C
CACTVS 3.370C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)NC(O)=O
ACDLabs 12.01O=C(NC(NC(=O)O)Cc1ccccc1)C2N(C(=O)C(NC(=O)OC(C)(C)C)C)CCC2
Name:N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamino)-2-phenylethyl]-L-prolinamide;
N-(TERT-BUTOXYCARBONYL-ALANYL-PROLYL-PHENYLALANYL)-O-BENZOYL HYDROXYLAMINE
ZINC: ZINC000098207794
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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