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- ChemComp-PY3: 5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-METHYLPROPYL]... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: PY3
NameName: 5-[amino(imino)methyl]-2-[({[6-[3-amino-5-({[(1R)-1-methylpropyl]amino}carbonyl)phenyl]-3-(isopropylamino)-2-oxopyrazin-1(2H)-yl]acetyl}amino)methyl]-N-pyridin-4-ylbenzamide

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Chemical information

Composition
Formula: C34H40N10O4 / Number of atoms: 88 / Formula weight: 652.746 / Formal charge: 0
Others

1z6j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PY3 / Model coordinates PDB-ID: 1Z6J
History
Create componentMar 25, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 10.04O=C(Nc1ccncc1)c2cc(C(=[N@H])N)ccc2CNC(=O)CN3C(=CN=C(NC(C)C)C3=O)c4cc(N)cc(C(=O)NC(C)CC)c4
CACTVS 3.341CC[CH](C)NC(=O)c1cc(N)cc(c1)C2=CN=C(NC(C)C)C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(N)=N
OpenEye OEToolkits 1.5.0CCC(C)NC(=O)c1cc(cc(c1)N)C2=CN=C(C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(=N)N)NC(C)C

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SMILES CANONICAL

CACTVS 3.341CC[C@@H](C)NC(=O)c1cc(N)cc(c1)C2=CN=C(NC(C)C)C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(N)=N
OpenEye OEToolkits 1.5.0CC[C@@H](C)NC(=O)c1cc(cc(c1)N)C2=CN=C(C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(=N)N)NC(C)C

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InChI

InChI 1.03InChI=1S/C34H40N10O4/c1-5-20(4)42-32(46)24-12-23(13-25(35)14-24)28-17-40-31(41-19(2)3)34(48)44(28)18-29(45)39-16-22-7-6-21(30(36)37)15-27(22)33(47)43-26-8-10-38-11-9-26/h6-15,17,19-20H,5,16,18,35H2,1-4H3,(H3,36,37)(H,39,45)(H,40,41)(H,42,46)(H,38,43,47)/t20-/m1/s1

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InChIKey

InChI 1.03HLQIVSDFLBJBKY-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[({[6-(3-amino-5-{[(1R)-1-methylpropyl]carbamoyl}phenyl)-3-[(1-methylethyl)amino]-2-oxopyrazin-1(2H)-yl]acetyl}amino)methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide
OpenEye OEToolkits 1.5.02-[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]ethanoylamino]methyl]-5-carbamimidoyl-N-pyridin-4-yl-benzamide

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PDB entries

Showing all 1 items

PDB-1z6j:
Crystal Structure of a ternary complex of Factor VIIa/Tissue Factor/Pyrazinone Inhibitor

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