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- ChemComp-SWP: methyl ((10R,14S)-14-(4-(3-chloro-2,6-difluorophenyl)-6-oxo-3,6-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: SWP
NameName: methyl ((10R,14S)-14-(4-(3-chloro-2,6-difluorophenyl)-6-oxo-3,6-dihydro- 1(2h)-pyridinyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0~2,7~]nonadeca- 1(19),2,4,6,15,17-hexaen-5-yl)carbamate

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Chemical information

Composition
Formula: C31H29ClF2N4O4 / Number of atoms: 71 / Formula weight: 595.036 / Formal charge: 0
Others

6w50

Type: non-polymer / PDB classification: HETAIN / Three letter code: SWP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W50
History
Create componentMar 12, 2020
Modify nameMay 16, 2020
Initial releaseJun 10, 2020
External linksUniChem / ChemSpider / BindingDB / 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 3.385COC(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](N3CCC(=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1
OpenEye OEToolkits 2.0.7CC1CCCC(c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)OC)N4CCC(=CC4=O)c5c(ccc(c5F)Cl)F

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SMILES CANONICAL

CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1
OpenEye OEToolkits 2.0.7C[C@@H]1CCC[C@@H](c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)OC)N4CCC(=CC4=O)c5c(ccc(c5F)Cl)F

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InChI

InChI 1.03InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1

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InChIKey

InChI 1.03AXXYATYQRMPQSN-QUGAMOGWSA-N

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PDB entries

Showing all 1 items

PDB-6w50:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((10R,14S)- 14-(4-(3-CHLORO-2,6-DIFLUOROPHENYL)-6-OXO-3,6-DIHYDRO- 1(2H)-PYRIDINYL)-10-METHYL-9-OXO-8,16- DIAZATRICYCLO[13.3.1.0~2,7~]NONADECA-1(19),2,4,6,15,17- HEXAEN-5-YL)CARBAMATE

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