PRD_002492
Summary
| Name: | Sa-D3 |
| Formula: | C87 H110 N18 O24 S |
| Fomular weight: | 1823.975 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, DTY, GLN, VAL, THR, VAL, TRP, TRP, ALA, 5JP, PRO, TRP, GLU, ASP, CYS |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,6R,9S,12R,18S,21R,24S,27S,30R,33S,36R,39R,42R,44R,47aS)-21-(3-amino-3-oxopropyl)-6-(2-carboxyethyl)-9-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-42-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-3,33,36-tris[(1H-indol-3-yl)methyl]-39,41-dimethyl-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecaoxo-24,30-di(propan-2-yl)tetratetracontahydro-1H,15H-pyrrolo[2,1-o][1,4,7,10,13,16,19,22,25,28,31,34,37,40,43]thiatetradecaazacyclopentatetracontine-12-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (3~{S},6~{S},9~{S},12~{S},15~{S},18~{S},21~{S},24~{S},27~{R},33~{R},36~{S},39~{S},42~{S},45~{S})-24-(3-azanyl-3-oxidanylidene-propyl)-3-(hydroxymethyl)-36-(2-hydroxy-2-oxoethyl)-39-(3-hydroxy-3-oxopropyl)-27-[(4-hydroxyphenyl)methyl]-9,12,42-tris(1~{H}-indol-3-ylmethyl)-4,6-dimethyl-18-[(1~{R})-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26,29,35,38,41,44-tetradecakis(oxidanylidene)-15,21-di(propan-2-yl)-31-thia-1,4,7,10,13,16,19,22,25,28,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-33-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(Cc2c[NH]c3ccccc32)C(=O)NC(Cc2c[NH]c3ccccc32)C(=O)NC(C)C(=O)N(C)C(CO)C(=O)N2CCCC2C(=O)NC(Cc2c[NH]c3ccccc32)C(=O)NC(CCC(O)=O)C(=O)NC(CC(O)=O)C(=O)NC(CSCC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C(O)C)C(=O)NC1C(C)C)C(O)=O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc6c[nH]c7ccccc67)NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH]1NC(=O)[CH](CCC(N)=O)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)CSC[CH](NC(=O)[CH](CC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH]5CCCN5C(=O)[CH](CO)N(C)C(=O)[CH](C)NC(=O)[CH](Cc6c[nH]c7ccccc67)NC(=O)[CH](Cc8c[nH]c9ccccc89)NC(=O)[CH](NC(=O)[CH](NC1=O)[CH](C)O)C(C)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc3c[nH]c4c3cccc4)Cc5c[nH]c6c5cccc6)C(C)C)[C@@H](C)O)C(C)C)CCC(=O)N)Cc7ccc(cc7)O)C(=O)O)CC(=O)O)CCC(=O)O)Cc8c[nH]c9c8cccc9)CO)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(=O)N(C(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)Cc3c[nH]c4c3cccc4)Cc5c[nH]c6c5cccc6)C(C)C)C(C)O)C(C)C)CCC(=O)N)Cc7ccc(cc7)O)C(=O)O)CC(=O)O)CCC(=O)O)Cc8c[nH]c9c8cccc9)CO)C |
