Structure of PDB 6pf3 Chain B Binding Site BS02 |
|
|
Ligand ID | OE7 |
InChI | InChI=1S/C21H16ClN5O4/c22-13-5-6-14(20(30)31)15(8-13)25-18(28)11-3-1-10(2-4-11)7-12-9-24-17-16(12)19(29)27-21(23)26-17/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29) |
InChIKey | OBHYLCXTIVOOGV-UHFFFAOYSA-N |
SMILES | Software | SMILES |
---|
ACDLabs 12.01 | N=2c1ncc(c1C(=O)NC=2N)Cc3ccc(cc3)C(=O)Nc4cc(Cl)ccc4C(O)=O | CACTVS 3.385 | NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(Cl)ccc4C(O)=O)c2C(=O)N1 | OpenEye OEToolkits 2.0.7 | c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)Cl |
|
Formula | C21 H16 Cl N5 O4 |
Name | 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-chlorobenzoic acid |
ChEMBL | CHEMBL4591345 |
DrugBank | |
ZINC |
|
PDB chain | 6pf3 Chain B Residue 601
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
|
|