4VJ
Summary
| Name: | 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1S,3R)-3-hydroxycyclopentyl]amino}pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one |
| Formula: | C25 H28 Cl N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 481.975 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1S,3R)-3-hydroxycyclopentyl]amino}pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one |
| OpenEye OEToolkits | 1.9.2 | 2-[(1S)-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-8-[2-[[(1S,3R)-3-oxidanylcyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C4N(CCCn3cc(c2nc(NC1CCC(C1)O)ncc2)cc34)C(CO)c5cc(ccc5)Cl |
| InChI | InChI | 1.03 | InChI=1S/C25H28ClN5O3/c26-18-4-1-3-16(11-18)23(15-32)31-10-2-9-30-14-17(12-22(30)24(31)34)21-7-8-27-25(29-21)28-19-5-6-20(33)13-19/h1,3-4,7-8,11-12,14,19-20,23,32-33H,2,5-6,9-10,13,15H2,(H,27,28,29)/t19-,20+,23+/m0/s1 |
| InChIKey | InChI | 1.03 | ZQJZOIMPHMQLOK-MIZPHKNDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](N1CCCn2cc(cc2C1=O)c3ccnc(N[C@H]4CC[C@@H](O)C4)n3)c5cccc(Cl)c5 |
| SMILES | CACTVS | 3.385 | OC[CH](N1CCCn2cc(cc2C1=O)c3ccnc(N[CH]4CC[CH](O)C4)n3)c5cccc(Cl)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)Cl)[C@@H](CO)N2CCCn3cc(cc3C2=O)c4ccnc(n4)N[C@H]5CC[C@H](C5)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)Cl)C(CO)N2CCCn3cc(cc3C2=O)c4ccnc(n4)NC5CCC(C5)O |
