|
| Ligand ID | MWI |
| InChI | InChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29)/t20-/m0/s1 |
| InChIKey | PYZOVVQJTLOHDG-FQEVSTJZSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CN1Cc2cc(ccc2N[CH](CC(O)=O)C1=O)C(=O)N3CCC(CC3)C4CCNCC4 | | OpenEye OEToolkits 2.0.7 | CN1Cc2cc(ccc2NC(C1=O)CC(=O)O)C(=O)N3CCC(CC3)C4CCNCC4 | | CACTVS 3.385 | CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)N3CCC(CC3)C4CCNCC4 | | ACDLabs 12.01 | O=C(c1ccc2NC(CC(=O)O)C(=O)N(C)Cc2c1)N1CCC(CC1)C1CCNCC1 | | OpenEye OEToolkits 2.0.7 | CN1Cc2cc(ccc2N[C@H](C1=O)CC(=O)O)C(=O)N3CCC(CC3)C4CCNCC4 |
|
| Formula | C23 H32 N4 O4 |
| Name | Lotrafiban;
[(2S)-7-([4,4'-bipiperidine]-1-carbonyl)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid |
| ChEMBL | CHEMBL356301 |
| DrugBank | |
| ZINC | ZINC000003812598
|
| PDB chain | 7udg Chain D Residue 2005
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
