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- ChemComp-4LC: 3-(6-{[(2S,3S)-3-(hydroxymethyl)-2-phenylmorpholin-4-yl]carbonyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4LC
NameName: 3-(6-{[(2S,3S)-3-(hydroxymethyl)-2-phenylmorpholin-4-yl]carbonyl}-1-methyl-1H-benzimidazol-2-yl)-1H-indole-6-carbonitrile

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Chemical information

Composition
Formula: C29H25N5O3 / Number of atoms: 62 / Formula weight: 491.541 / Formal charge: 0
Others

4z2b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4LC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Z2B
History
Create componentApr 10, 2015
Initial releaseJun 17, 2015
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c2(ccc1nc(n(C)c1c2)c3cnc4c3ccc(c4)C#N)C(N6CCOC(c5ccccc5)C6CO)=O
CACTVS 3.385Cn1c2cc(ccc2nc1c3c[nH]c4cc(ccc34)C#N)C(=O)N5CCO[CH]([CH]5CO)c6ccccc6
OpenEye OEToolkits 1.9.2Cn1c2cc(ccc2nc1c3c[nH]c4c3ccc(c4)C#N)C(=O)N5CCOC(C5CO)c6ccccc6

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SMILES CANONICAL

CACTVS 3.385Cn1c2cc(ccc2nc1c3c[nH]c4cc(ccc34)C#N)C(=O)N5CCO[C@H]([C@@H]5CO)c6ccccc6
OpenEye OEToolkits 1.9.2Cn1c2cc(ccc2nc1c3c[nH]c4c3ccc(c4)C#N)C(=O)N5CCO[C@H]([C@@H]5CO)c6ccccc6

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InChI

InChI 1.03InChI=1S/C29H25N5O3/c1-33-25-14-20(29(36)34-11-12-37-27(26(34)17-35)19-5-3-2-4-6-19)8-10-23(25)32-28(33)22-16-31-24-13-18(15-30)7-9-21(22)24/h2-10,13-14,16,26-27,31,35H,11-12,17H2,1H3/t26-,27-/m0/s1

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InChIKey

InChI 1.03BFUYKHPXWBXKQQ-SVBPBHIXSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(6-{[(2S,3S)-3-(hydroxymethyl)-2-phenylmorpholin-4-yl]carbonyl}-1-methyl-1H-benzimidazol-2-yl)-1H-indole-6-carbonitrile
OpenEye OEToolkits 1.9.23-[6-[(2S,3S)-3-(hydroxymethyl)-2-phenyl-morpholin-4-yl]carbonyl-1-methyl-benzimidazol-2-yl]-1H-indole-6-carbonitrile

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PDB entries

Showing all 1 items

PDB-4z2b:
The structure of human PDE12 residues 161-609 in complex with GSK3036342A

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