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- ChemComp-8B8: (2S)-3-(1H-indol-3-yl)-N-[[1-(5-methoxypyridin-2-yl)cyclohexyl]me... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8B8
NameName: (2S)-3-(1H-indol-3-yl)-N-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide

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Chemical information

Composition
Formula: C32H36N6O5 / Number of atoms: 79 / Formula weight: 584.665 / Formal charge: 0
Others

7w41

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8B8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W41
History
Create componentDec 1, 2021
Initial releaseFeb 22, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(nc1)C2(CCCCC2)CNC(=O)[C](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc5ccc(cc5)[N+]([O-])=O
OpenEye OEToolkits 2.0.7CC(Cc1c[nH]c2c1cccc2)(C(=O)NCC3(CCCCC3)c4ccc(cn4)OC)NC(=O)Nc5ccc(cc5)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385COc1ccc(nc1)C2(CCCCC2)CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc5ccc(cc5)[N+]([O-])=O
OpenEye OEToolkits 2.0.7C[C@](Cc1c[nH]c2c1cccc2)(C(=O)NCC3(CCCCC3)c4ccc(cn4)OC)NC(=O)Nc5ccc(cc5)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C32H36N6O5/c1-31(18-22-19-33-27-9-5-4-8-26(22)27,37-30(40)36-23-10-12-24(13-11-23)38(41)42)29(39)35-21-32(16-6-3-7-17-32)28-15-14-25(43-2)20-34-28/h4-5,8-15,19-20,33H,3,6-7,16-18,21H2,1-2H3,(H,35,39)(H2,36,37,40)/t31-/m0/s1

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InChIKey

InChI 1.03NNFUWNLENRUDHR-HKBQPEDESA-N

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PDB entries

Showing all 1 items

PDB-7w41:
Crystal Structure of Human Gastrin Releasing Peptide Receptor in complex with the antagonist PD176252

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