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- ChemComp-KGZ: 1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]me... -

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Basic information

EntryDatabase: PDB chemical components / ID: KGZ
NameName: 1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoranyl-piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C28H33FN6O2 / Number of atoms: 70 / Formula weight: 504.599 / Formal charge: 0
Others

6rsb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KGZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RSB
History
Create componentMay 21, 2019
Initial releaseJul 8, 2020
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385NC(=O)c1cn(nc1NC(=O)C2CC2)[C]3(CCN(C[CH]3F)Cc4ccc(cc4)C5=CCCCC5)CC#N
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCC(C(C2)F)(CC#N)n3cc(c(n3)NC(=O)C4CC4)C(=O)N)C5=CCCCC5

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1cn(nc1NC(=O)C2CC2)[C@]3(CCN(C[C@H]3F)Cc4ccc(cc4)C5=CCCCC5)CC#N
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CC[C@]([C@@H](C2)F)(CC#N)n3cc(c(n3)NC(=O)C4CC4)C(=O)N)C5=CCCCC5

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InChI

InChI 1.03InChI=1S/C28H33FN6O2/c29-24-18-34(16-19-6-8-21(9-7-19)20-4-2-1-3-5-20)15-13-28(24,12-14-30)35-17-23(25(31)36)26(33-35)32-27(37)22-10-11-22/h4,6-9,17,22,24H,1-3,5,10-13,15-16,18H2,(H2,31,36)(H,32,33,37)/t24-,28+/m1/s1

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InChIKey

InChI 1.03JZLQNFWWJFOUEZ-YWEHKCAJSA-N

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PDB entries

Showing all 1 items

PDB-6rsb:
Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class

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