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- ChemComp-1K2: 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1K2
NameName: 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide

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Chemical information

Composition
Formula: C24H20ClN3O2 / Number of atoms: 50 / Formula weight: 417.888 / Formal charge: 0
Others

5sb2

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1K2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SB2
History
Create componentJun 22, 2021
Initial releaseJun 29, 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

ACDLabs 12.01O=C(NC1CC1c1ccccc1)c1cc(cc(Cl)c1)COc1cc2cc[NH]c2nc1
CACTVS 3.385Clc1cc(COc2cnc3[nH]ccc3c2)cc(c1)C(=O)N[CH]4C[CH]4c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CC2NC(=O)c3cc(cc(c3)Cl)COc4cc5cc[nH]c5nc4

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SMILES CANONICAL

CACTVS 3.385Clc1cc(COc2cnc3[nH]ccc3c2)cc(c1)C(=O)N[C@@H]4C[C@H]4c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H]2C[C@H]2NC(=O)c3cc(cc(c3)Cl)COc4cc5cc[nH]c5nc4

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InChI

InChI 1.03InChI=1S/C24H20ClN3O2/c25-19-9-15(14-30-20-11-17-6-7-26-23(17)27-13-20)8-18(10-19)24(29)28-22-12-21(22)16-4-2-1-3-5-16/h1-11,13,21-22H,12,14H2,(H,26,27)(H,28,29)/t21-,22+/m0/s1

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InChIKey

InChI 1.03GICBMJSVILMECB-FCHUYYIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
OpenEye OEToolkits 2.0.73-chloranyl-~{N}-[(1~{R},2~{S})-2-phenylcyclopropyl]-5-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide

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PDB entries

Showing all 1 items

PDB-5sb2:
DDR1, 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.600A, P212121, Rfree=23.2%

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