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- ChemComp-9FI: ~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methyla... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9FI
NameName: ~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide

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Chemical information

Composition
Formula: C33H41N5O2 / Number of atoms: 81 / Formula weight: 539.711 / Formal charge: 0
Others

7wig

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9FI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WIG
History
Create componentJan 14, 2022
Initial releaseJun 1, 2022
External linksUniChem / ChemSpider / 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 3.385NC[CH]1CCC[CH](CNC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)N4CCC5(CC4)C=Cc6ccccc56)C1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C=CC23CCN(CC3)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)NCC6CCCC(C6)CN

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SMILES CANONICAL

CACTVS 3.385NC[C@H]1CCC[C@@H](CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N4CCC5(CC4)C=Cc6ccccc56)C1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C=CC23CCN(CC3)C(=O)N[C@H](Cc4c[nH]c5c4cccc5)C(=O)NC[C@@H]6CCC[C@@H](C6)CN

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InChI

InChI 1.03InChI=1S/C33H41N5O2/c34-20-23-6-5-7-24(18-23)21-36-31(39)30(19-26-22-35-29-11-4-2-9-27(26)29)37-32(40)38-16-14-33(15-17-38)13-12-25-8-1-3-10-28(25)33/h1-4,8-13,22-24,30,35H,5-7,14-21,34H2,(H,36,39)(H,37,40)/t23-,24+,30+/m0/s1

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InChIKey

InChI 1.03DAMXHAMKVXERLM-FVBCXUTKSA-N

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PDB entries

Showing all 1 items

PDB-7wig:
Cryo-EM structure of the L-054,264-bound human SSTR2-Gi1 complex

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