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BioLiP

PDB CCD ID: 3SD
Number of entries in BioLiP: 4
Chemical formula: C32 H41 N5 O5
InChI: InChI=1S/C32H41N5O5/c1-21-11-13-24(14-12-21)19-33-29(39)25(16-15-23-9-7-6-8-10-23)35-30(40)26(18-28(38)34-20-32(3,4)5)36-31(41)27-17-22(2)42-37-27/h6-14,17,25-26H,15-16,18-20H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)(H,36,41)/t25-,26-/m0/s1
InChIKey: KVWOEKNSWWTEAJ-UIOOFZCWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)CNC(=O)C(CCc2ccccc2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)c3cc(on3)C
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c3cc(on3)C
CACTVS 3.370Cc1onc(c1)C(=O)N[CH](CC(=O)NCC(C)(C)C)C(=O)N[CH](CCc2ccccc2)C(=O)NCc3ccc(C)cc3
CACTVS 3.370Cc1onc(c1)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccc(C)cc3
ACDLabs 12.01O=C(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C)CCc2ccccc2)CC(=O)NCC(C)(C)C)c3noc(c3)C
Name:N~4~-(2,2-dimethylpropyl)-N~1~-{(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-aspartamide
ZINC: ZINC000098208465
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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