6AW
Summary
Name: | 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amino}octan-3-yl]carbamate |
Formula: | C25 H40 N6 O5 S2 |
Formal charge: | 0 |
Formula weight: | 568.752 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amino}octan-3-yl]carbamate |
OpenEye OEToolkits | 1.7.6 | 1,3-thiazol-5-ylmethyl N-[(3S,6S)-6-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-oxidanyl-propanoyl]amino]octan-3-yl]carbamate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(OCc1scnc1)NC(CC)CCC(NC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)CO)CC |
InChI | InChI | 1.03 | InChI=1S/C25H40N6O5S2/c1-6-17(8-9-18(7-2)29-25(35)36-13-20-10-26-15-38-20)27-22(33)21(12-32)30-24(34)31(5)11-19-14-37-23(28-19)16(3)4/h10,14-18,21,32H,6-9,11-13H2,1-5H3,(H,27,33)(H,29,35)(H,30,34)/t17-,18-,21-/m0/s1 |
InChIKey | InChI | 1.03 | SUQJOWRIFVHNKN-WFXMLNOXSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H](CC[C@H](CC)NC(=O)[C@H](CO)NC(=O)N(C)Cc1csc(n1)C(C)C)NC(=O)OCc2scnc2 |
SMILES | CACTVS | 3.370 | CC[CH](CC[CH](CC)NC(=O)[CH](CO)NC(=O)N(C)Cc1csc(n1)C(C)C)NC(=O)OCc2scnc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H](CC[C@H](CC)NC(=O)OCc1cncs1)NC(=O)[C@H](CO)NC(=O)N(C)Cc2csc(n2)C(C)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CCC(CC)NC(=O)OCc1cncs1)NC(=O)C(CO)NC(=O)N(C)Cc2csc(n2)C(C)C |