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| Ligand ID | WAA |
| InChI | InChI=1S/C31H40N2O3/c1-19(2)20-10-12-24-21(16-20)11-13-27-30(24,3)14-7-15-31(27,4)29(36)33-26(28(34)35)17-22-18-32-25-9-6-5-8-23(22)25/h5-6,8-9,11,16,18-19,24,26-27,32H,7,10,12-15,17H2,1-4H3,(H,33,36)(H,34,35)/t24-,26-,27+,30+,31+/m0/s1 |
| InChIKey | OJEFOZMIUSTGFI-JXNLRDJHSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)C | | OpenEye OEToolkits 2.0.6 | CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)C | | CACTVS 3.385 | CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(=O)N[CH](Cc4c[nH]c5ccccc45)C(O)=O)[CH]2CC1 | | CACTVS 3.385 | CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(O)=O)[C@H]2CC1 |
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| Formula | C31 H40 N2 O3 |
| Name | (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid;
N-Abietoyl-L-Tryptophan |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6jlv Chain B Residue 502
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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