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- ChemComp-1JI: 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1JI
NameName: 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide

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Chemical information

Composition
Formula: C25H23ClN4O2 / Number of atoms: 55 / Formula weight: 446.929 / Formal charge: 0
Others

5sb1

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1JI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SB1
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(NC1CNCC1c1ccccc1)c1ccc(Cl)c(COc2cc3cc[NH]c3nc2)c1
CACTVS 3.385Clc1ccc(cc1COc2cnc3[nH]ccc3c2)C(=O)N[CH]4CNC[CH]4c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CNCC2NC(=O)c3ccc(c(c3)COc4cc5cc[nH]c5nc4)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(cc1COc2cnc3[nH]ccc3c2)C(=O)N[C@@H]4CNC[C@H]4c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H]2CNC[C@H]2NC(=O)c3ccc(c(c3)COc4cc5cc[nH]c5nc4)Cl

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InChI

InChI 1.03InChI=1S/C25H23ClN4O2/c26-22-7-6-18(10-19(22)15-32-20-11-17-8-9-28-24(17)29-12-20)25(31)30-23-14-27-13-21(23)16-4-2-1-3-5-16/h1-12,21,23,27H,13-15H2,(H,28,29)(H,30,31)/t21-,23+/m0/s1

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InChIKey

InChI 1.03XQBVNNMIIVBLPN-JTHBVZDNSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
OpenEye OEToolkits 2.0.74-chloranyl-~{N}-[(3~{S},4~{R})-4-phenylpyrrolidin-3-yl]-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide

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PDB entries

Showing all 1 items

PDB-5sb1:
DDR1, 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.530A, P212121, Rfree=21.4%

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