U8B
Summary
| Name: | (2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
| Formula: | C22 H29 N5 O9 S2 |
| Formal charge: | 0 |
| Formula weight: | 571.624 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H29N5O9S2/c23-13(18(33)34)6-7-15(29)25-14(17(32)24-9-16(30)31)10-38-22(8-12-4-2-1-3-5-12)20(36)26-21(37,11-28)19(35)27-22/h1-5,13-14,28,37H,6-11,23H2,(H,24,32)(H,25,29)(H,26,36)(H,27,35)(H,30,31)(H,33,34)/t13-,14-,21+,22+/m0/s1 |
| InChIKey | InChI | 1.03 | BVLPJUGYSWKCGB-HCIHMXRSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCC(=O)N[C@@H](CS[C@@]1(Cc2ccccc2)NC(=O)[C@](S)(CO)NC1=O)C(=O)NCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCC(=O)N[CH](CS[C]1(Cc2ccccc2)NC(=O)[C](S)(CO)NC1=O)C(=O)NCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[C@]2(C(=O)N[C@](C(=O)N2)(CO)S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC2(C(=O)NC(C(=O)N2)(CO)S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N |
