QP2
Summary
| Name: | (4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid |
| Formula: | C16 H28 N4 O7 S |
| Formal charge: | 0 |
| Formula weight: | 420.481 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{R})-4-[(3~{S},5~{S})-5-[[[azanyl-bis(oxidanyl)methyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(C1NC(=C(SC2CC(CNC(N)(O)O)NC2)C1C)C(=O)O)C(C)O |
| InChI | InChI | 1.03 | InChI=1S/C16H28N4O7S/c1-6-11(10(7(2)21)14(22)23)20-12(15(24)25)13(6)28-9-3-8(18-5-9)4-19-16(17,26)27/h6-11,18-21,26-27H,3-5,17H2,1-2H3,(H,22,23)(H,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | VAWRCDOEVLBCMW-VFZPANTDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@@H]2CN[C@H](CNC(N)(O)O)C2)[C@@H]1C)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](CNC(N)(O)O)C2)[CH]1C)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)CNC(N)(O)O)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(NC(=C1SC2CC(NC2)CNC(N)(O)O)C(=O)O)C(C(C)O)C(=O)O |
