| PDB CCD ID: | NC9 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C23 H31 N4 O2 |
| InChI: | InChI=1S/C23H30N4O2/c24-21-5-1-17(2-6-21)12-23(29)27(14-18-3-7-22(25)8-4-18)15-20-11-19(16-28)9-10-26-13-20/h1-9,20,26,28H,10-16,24-25H2/p+1/t20-/m1/s1 |
| InChIKey: | WRSLWDODYIRHLE-HXUWFJFHSA-O |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.2 | c1cc(ccc1CC(=O)N(Cc2ccc(cc2)N)CC3CC(=CC[NH2+]C3)CO)N | | OpenEye OEToolkits 1.7.2 | c1cc(ccc1CC(=O)N(Cc2ccc(cc2)N)C[C@@H]3CC(=CC[NH2+]C3)CO)N | | ACDLabs 12.01 | O=C(N(CC1CC(=CC[NH2+]C1)CO)Cc2ccc(N)cc2)Cc3ccc(N)cc3 | | CACTVS 3.370 | Nc1ccc(CN(C[C@H]2C[NH2+]CC=C(CO)C2)C(=O)Cc3ccc(N)cc3)cc1 | | CACTVS 3.370 | Nc1ccc(CN(C[CH]2C[NH2+]CC=C(CO)C2)C(=O)Cc3ccc(N)cc3)cc1 |
|
| Name: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium |
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