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BioLiP

PDB CCD ID: 2Y3
Number of entries in BioLiP: 1
Chemical formula: C37 H58 N6 O6
InChI: InChI=1S/C37H58N6O6/c1-24(2)17-27(33(45)38-6)20-32(44)29(18-25-13-9-7-10-14-25)41-35(47)31(21-28-22-39-23-40-28)42-34(46)30(19-26-15-11-8-12-16-26)43-36(48)49-37(3,4)5/h8,11-12,15-16,22-25,27,29-32,44H,7,9-10,13-14,17-21H2,1-6H3,(H,38,45)(H,39,40)(H,41,47)(H,42,46)(H,43,48)/t27-,29+,30+,31+,32+/m1/s1
InChIKey: REDPJRNIRCVACW-UGMRNKNYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC)C(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2cncn2)CC3CCCCC3
CACTVS 3.370CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O)C(=O)NC
OpenEye OEToolkits 1.7.0CC(C)CC(CC(C(CC1CCCCC1)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)O)C(=O)NC
CACTVS 3.370CNC(=O)[CH](CC(C)C)C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2[nH]cnc2)NC(=O)[CH](Cc3ccccc3)NC(=O)OC(C)(C)C
Name:N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]-L-histidinamide
ChEMBL: CHEMBL3142429
ZINC: ZINC000026497405
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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