PRD_001135
Summary
| Name: | (CBZ)NPQ(B27) peptide |
| Formula: | C26 H38 N6 O8 S |
| Fomular weight: | 594.68 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, ASN, PRO, GLN, B27 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(benzyloxy)carbonyl]-L-asparaginyl-L-prolyl-N~1~-[(2S,3R)-3-hydroxy-1-sulfanylbutan-2-yl]-L-glutamamide |
| OpenEye OEToolkits | 1.7.6 | (phenylmethyl) N-[(2S)-4-azanyl-1-[(2S)-2-[[(2S)-5-azanyl-1,5-bis(oxidanylidene)-1-[[(2S,3R)-3-oxidanyl-1-sulfanyl-butan-2-yl]amino]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-bis(oxidanylidene)butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(O)C)CS)CCC(=O)N)C2N(C(=O)C(NC(=O)OCc1ccccc1)CC(=O)N)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C26H38N6O8S/c1-15(33)19(14-41)30-23(36)17(9-10-21(27)34)29-24(37)20-8-5-11-32(20)25(38)18(12-22(28)35)31-26(39)40-13-16-6-3-2-4-7-16/h2-4,6-7,15,17-20,33,41H,5,8-14H2,1H3,(H2,27,34)(H2,28,35)(H,29,37)(H,30,36)(H,31,39)/t15-,17+,18+,19-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | BORPOXYDGNODOR-ZKIDJSGLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)OCc2ccccc2 |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](CS)NC(=O)[CH](CCC(N)=O)NC(=O)[CH]1CCCN1C(=O)[CH](CC(N)=O)NC(=O)OCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](CS)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(CS)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CC(=O)N)NC(=O)OCc2ccccc2)O |
