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- ChemComp-WAA: (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5... -

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Basic information

EntryDatabase: PDB chemical components / ID: WAA
NameName: (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-(
Synonyms: N-Abietoyl-L-Tryptophan

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Chemical information

Composition
Formula: C31H40N2O3 / Number of atoms: 76 / Formula weight: 488.661 / Formal charge: 0
Others

6jlv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WAA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JLV
History
Create componentMar 15, 2019
Initial releaseMar 18, 2020
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(=O)N[CH](Cc4c[nH]c5ccccc45)C(O)=O)[CH]2CC1
OpenEye OEToolkits 2.0.6CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385CC(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
OpenEye OEToolkits 2.0.6CC(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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03OJEFOZMIUSTGFI-JXNLRDJHSA-N

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PDB entries

Showing all 7 items

6jlv

6jmh

6jmw

6jvc

6jzs

6k24

6k9s

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