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- ChemComp-GI9: tert-butyl (2S)-6-azanyl-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[[4-(2-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: GI9
NameName: tert-butyl (2S)-6-azanyl-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]carbonylamino]butanoyl]amino]hexanoate
Synonyms: L-054,52

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Chemical information

Composition
Formula: C35H47N7O5 / Number of atoms: 94 / Formula weight: 645.792 / Formal charge: 0
Others

7xn9

Type: non-polymer / PDB classification: HETAIN / Three letter code: GI9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XN9
History
Create componentMay 10, 2022
Initial releaseAug 3, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH]([CH](NC(=O)N1CCC(CC1)N2C(=O)Nc3ccccc23)C(=O)N[CH](CCCCN)C(=O)OC(C)(C)C)c4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.7CC(c1c[nH]c2c1cccc2)C(C(=O)NC(CCCCN)C(=O)OC(C)(C)C)NC(=O)N3CCC(CC3)N4c5ccccc5NC4=O

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SMILES CANONICAL

CACTVS 3.385C[C@H]([C@@H](NC(=O)N1CCC(CC1)N2C(=O)Nc3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)c4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.7C[C@@H](c1c[nH]c2c1cccc2)[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)NC(=O)N3CCC(CC3)N4c5ccccc5NC4=O

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InChI

InChI 1.03InChI=1S/C35H47N7O5/c1-22(25-21-37-26-12-6-5-11-24(25)26)30(31(43)38-28(14-9-10-18-36)32(44)47-35(2,3)4)40-33(45)41-19-16-23(17-20-41)42-29-15-8-7-13-27(29)39-34(42)46/h5-8,11-13,15,21-23,28,30,37H,9-10,14,16-20,36H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t22-,28-,30+/m0/s1

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InChIKey

InChI 1.03WFCIXKAZBUIFTR-PKIMSIDOSA-N

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PDB entries

Showing all 1 items

PDB-7xn9:
Crystal structure of SSTR2 and L-054,522 complex

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