PRD_002521
Summary
| Name: | YBX-YC3-VAL-PRO-THR-THR-PHE-MAA-CYS-MN1 inhibitor |
| Formula: | C60 H81 N9 O13 S3 |
| Fomular weight: | 1232.533 |
| Component type: | peptide-like |
| Polymer sequences: | YBX, YC3, VAL, PRO, THR, THR, PHE, MAA, CYS, MN1 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(3aS,6R,9S,12R,15R,18S,26aM,33S,36R,38R)-12-benzyl-33-[2-(ethylsulfanyl)acetamido]-6-[(1R)-1-hydroxyethyl]-9-[(1S)-1-hydroxyethyl]-14,15-dimethyl-4,7,10,13,16,34,37-heptaoxo-36-(propan-2-yl)-1,2,3,3a,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,32,33,34,35,36,37-hexacosahydro-22H-27,31-(metheno)pyrrolo[2,1-t][2,3,6,9,12,15,18,21,24]benzodithiaheptaazacyclotetratriacontine-18-carbonyl]piperidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1CCN(CC1)C(=O)C1CSSCc2ccccc2c2cc(CC(NC(=O)CSCC)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(Cc3ccccc3)C(=O)N(C)C(C)C(=O)N1)ccc2 |
| InChI | InChI | 1.06 | InChI=1S/C60H81N9O13S3/c1-8-83-33-48(72)61-44-30-39-18-14-20-41(28-39)43-21-13-12-19-42(43)31-84-85-32-46(58(79)68-26-23-40(24-27-68)60(81)82)63-52(73)35(4)67(7)57(78)45(29-38-16-10-9-11-17-38)62-55(76)50(36(5)70)66-56(77)51(37(6)71)65-54(75)47-22-15-25-69(47)59(80)49(34(2)3)64-53(44)74/h9-14,16-21,28,34-37,40,44-47,49-51,70-71H,8,15,22-27,29-33H2,1-7H3,(H,61,72)(H,62,76)(H,63,73)(H,64,74)(H,65,75)(H,66,77)(H,81,82)/t35-,36+,37+,44-,45-,46-,47-,49-,50-,51-/m0/s1 |
| InChIKey | InChI | 1.06 | JKNTWIHXBRTJRL-PSOALBPRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCSCC(=O)N[C@H]1Cc2cccc(c2)c3ccccc3CSSC[C@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N6CC[C@H](CC6)C(O)=O |
| SMILES | CACTVS | 3.385 | CCSCC(=O)N[CH]1Cc2cccc(c2)c3ccccc3CSSC[CH](NC(=O)[CH](C)N(C)C(=O)[CH](Cc4ccccc4)NC(=O)[CH](NC(=O)[CH](NC(=O)[CH]5CCCN5C(=O)[CH](NC1=O)C(C)C)[CH](C)O)[CH](C)O)C(=O)N6CC[CH](CC6)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCSCC(=O)N[C@H]1Cc2cccc(c2)-c3ccccc3CSSC[C@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)O)[C@@H](C)O)Cc5ccccc5)C)C)C(=O)N6CCC(CC6)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCSCC(=O)NC1Cc2cccc(c2)-c3ccccc3CSSCC(NC(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C4CCCN4C(=O)C(NC1=O)C(C)C)C(C)O)C(C)O)Cc5ccccc5)C)C)C(=O)N6CCC(CC6)C(=O)O |
