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- ChemComp-X2C: 4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)cyclopropyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: X2C
NameName: 4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine

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Chemical information

Composition
Formula: C23H32N4O / Number of atoms: 60 / Formula weight: 380.526 / Formal charge: 0
Others

3rqk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X2C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RQK
History
Create componentApr 29, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01O(CCNC2CC2c1cccc(c1)C)C3C(CNC3)Cc4nc(N)cc(c4)C
CACTVS 3.370Cc1cccc(c1)[CH]2C[CH]2NCCO[CH]3CNC[CH]3Cc4cc(C)cc(N)n4
OpenEye OEToolkits 1.7.2Cc1cccc(c1)C2CC2NCCOC3CNCC3Cc4cc(cc(n4)N)C

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SMILES CANONICAL

CACTVS 3.370Cc1cccc(c1)[C@@H]2C[C@H]2NCCO[C@H]3CNC[C@H]3Cc4cc(C)cc(N)n4
OpenEye OEToolkits 1.7.2Cc1cccc(c1)[C@@H]2C[C@H]2NCCO[C@H]3CNC[C@H]3Cc4cc(cc(n4)N)C

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InChI

InChI 1.03InChI=1S/C23H32N4O/c1-15-4-3-5-17(8-15)20-12-21(20)26-6-7-28-22-14-25-13-18(22)11-19-9-16(2)10-23(24)27-19/h3-5,8-10,18,20-22,25-26H,6-7,11-14H2,1-2H3,(H2,24,27)/t18-,20+,21-,22+/m1/s1

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InChIKey

InChI 1.03AMEMBWOWTMXVHT-ZDFPQIBNSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
OpenEye OEToolkits 1.7.24-methyl-6-[[(3R,4R)-4-[2-[[(1R,2S)-2-(3-methylphenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-3rqk:
Structure of the neuronal nitric oxide synthase heme domain in complex with 4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine and its isomer

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