PRD_002520
Summary
| Name: | ACE-PHE-VAL-DAB-THR-THR-PHE-MAA-BIF-YBR inhibitor |
| Formula: | C62 H80 N10 O14 |
| Fomular weight: | 1189.357 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, PHE, VAL, DAB, THR, THR, PHE, MAA, BIF, YBR |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-phenylalanyl-N-{(3R,6R,9S,12S,15S,18R,21R)-12-benzyl-6-[([1,1'-biphenyl]-4-yl)methyl]-3-(2-carboxyethyl)-15,18-bis[(1S)-1-hydroxyethyl]-4,9,10-trimethyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl}-L-valinamide |
| OpenEye OEToolkits | 2.0.7 | 3-[(3~{R},6~{S},9~{S},12~{S},15~{S},18~{S},21~{S})-21-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-4,9,10-trimethyl-15,18-bis[(1~{R})-1-oxidanylethyl]-2,5,8,11,14,17,20-heptakis(oxidanylidene)-12-(phenylmethyl)-6-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19-heptazacyclotricos-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)NC(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC1CCNC(=O)C(CCC(=O)O)N(C)C(=O)C(Cc2ccc(cc2)c2ccccc2)NC(=O)C(C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(NC1=O)C(C)O)C(C)O |
| InChI | InChI | 1.06 | InChI=1S/C62H80N10O14/c1-35(2)51(68-56(80)46(64-39(6)75)32-40-18-12-9-13-19-40)58(82)65-45-30-31-63-57(81)49(28-29-50(76)77)72(8)62(86)48(34-42-24-26-44(27-25-42)43-22-16-11-17-23-43)66-54(78)36(3)71(7)61(85)47(33-41-20-14-10-15-21-41)67-59(83)52(37(4)73)70-60(84)53(38(5)74)69-55(45)79/h9-27,35-38,45-49,51-53,73-74H,28-34H2,1-8H3,(H,63,81)(H,64,75)(H,65,82)(H,66,78)(H,67,83)(H,68,80)(H,69,79)(H,70,84)(H,76,77)/t36-,37+,38+,45-,46-,47-,48-,49+,51-,52-,53-/m0/s1 |
| InChIKey | InChI | 1.06 | UXMBPHFHFDMFKA-WPYGESGMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H]2CCNC(=O)[C@@H](CCC(O)=O)N(C)C(=O)[C@H](Cc3ccc(cc3)c4ccccc4)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)O)[C@@H](C)O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)[CH](Cc1ccccc1)NC(C)=O)C(=O)N[CH]2CCNC(=O)[CH](CCC(O)=O)N(C)C(=O)[CH](Cc3ccc(cc3)c4ccccc4)NC(=O)[CH](C)N(C)C(=O)[CH](Cc5ccccc5)NC(=O)[CH](NC(=O)[CH](NC2=O)[CH](C)O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C(=O)N[C@H](C(=O)N([C@@H](C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)Cc2ccccc2)[C@@H](C)O)[C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)C)CCC(=O)O)C)Cc4ccc(cc4)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(=O)NC(C(=O)N(C(C(=O)NCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C)Cc2ccccc2)C(C)O)C(C)O)NC(=O)C(C(C)C)NC(=O)C(Cc3ccccc3)NC(=O)C)CCC(=O)O)C)Cc4ccc(cc4)c5ccccc5 |
