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BioLiP

PDB CCD ID: EP2
Number of entries in BioLiP: 2
Chemical formula: C26 H41 N5 O10
InChI: InChI=1S/C26H41N5O10/c1-13(2)9-15(22(34)28-11-18(32)27-12-19(33)40-5)29-23(35)20-21(41-20)24(36)30-16(10-14(3)4)25(37)31-8-6-7-17(31)26(38)39/h13-17,20-21H,6-12H2,1-5H3,(H,27,32)(H,28,34)(H,29,35)(H,30,36)(H,38,39)/t15-,16-,17-,20-,21-/m0/s1
InChIKey: LLLKOFOBLVPXQZ-RNEDXHKXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)CNC(=O)CNC(=O)[CH](CC(C)C)NC(=O)[CH]1O[CH]1C(=O)N[CH](CC(C)C)C(=O)N2CCC[CH]2C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NCC(=O)NCC(=O)OC)NC(=O)C1C(O1)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)O
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)NCC(=O)NCC(=O)OC)NC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O
ACDLabs 10.04O=C(NC(C(=O)N1C(C(=O)O)CCC1)CC(C)C)C2OC2C(=O)NC(C(=O)NCC(=O)NCC(=O)OC)CC(C)C
CACTVS 3.341COC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(O)=O
Name:methyl N-[(2S)-4-{[(1S)-1-{[(2S)-2-carboxypyrrolidin-1-yl]carbonyl}-3-methylbutyl]amino}-2-hydroxy-4-oxobutanoyl]-L-leucylglycylglycinate;
NS-134
ChEMBL: CHEMBL1232542
ZINC: ZINC000014961508
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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