Structure of PDB 8e7p Chain F Binding Site BS01 |
|
|
Ligand ID | UTC |
InChI | InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)/t29-,30+/m0/s1 |
InChIKey | HQWTUOLCGKIECB-XZWHSSHBSA-N |
SMILES | Software | SMILES |
---|
CACTVS 3.385 | Oc1ccc(C[C@@H]2N3[C@H](CN(Cc4cccc5ccccc45)C2=O)N(CCC3=O)C(=O)NCc6ccccc6)cc1 | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)CNC(=O)N2CCC(=O)N3[C@@H]2CN(C(=O)[C@@H]3Cc4ccc(cc4)O)Cc5cccc6c5cccc6 | CACTVS 3.385 | Oc1ccc(C[CH]2N3[CH](CN(Cc4cccc5ccccc45)C2=O)N(CCC3=O)C(=O)NCc6ccccc6)cc1 | ACDLabs 12.01 | Oc1ccc(cc1)CC1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc1ccccc1)Cc1cccc2ccccc21 | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)CNC(=O)N2CCC(=O)N3C2CN(C(=O)C3Cc4ccc(cc4)O)Cc5cccc6c5cccc6 |
|
Formula | C33 H32 N4 O4 |
Name | (5R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide |
ChEMBL | CHEMBL2312139 |
DrugBank | |
ZINC | ZINC000003960089
|
PDB chain | 8e7p Chain F Residue 301
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
Enzyme Commision number |
3.4.21.92: endopeptidase Clp. |
|
|
|