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- ChemComp-0Z7: N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-h... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0Z7
NameName: N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide

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Chemical information

Composition
Formula: C27H38ClN6O4 / Number of atoms: 76 / Formula weight: 546.081 / Formal charge: 1
Others

4ylq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0Z7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YLQ
History
Create componentApr 10, 2015
Initial releaseDec 29, 2015
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

ACDLabs 12.01C(C(C(NC(C(NC(C(NC(=O)C)Cc1ccccc1)=O)Cc2ccccc2)=O)CCCN\C(=N)N)O)Cl
CACTVS 3.385CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
OpenEye OEToolkits 1.7.6CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
OpenEye OEToolkits 1.7.6CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O

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InChI

InChI 1.03InChI=1S/C27H37ClN6O4/c1-18(35)32-22(15-19-9-4-2-5-10-19)25(37)34-23(16-20-11-6-3-7-12-20)26(38)33-21(24(36)17-28)13-8-14-31-27(29)30/h2-7,9-12,21-24,36H,8,13-17H2,1H3,(H,32,35)(H,33,38)(H,34,37)(H4,29,30,31)/p+1/t21-,22+,23-,24+/m0/s1

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InChIKey

InChI 1.03SPENPXIFXGPVHG-UARRHKHWSA-O

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SYSTEMATIC NAME

ACDLabs 12.01N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
OpenEye OEToolkits 1.7.6[[[(4S,5S)-4-[[(2S)-2-[[(2R)-2-acetamido-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-6-chloranyl-5-oxidanyl-hexyl]amino]-azanyl-methylidene]azanium

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PDB entries

Showing all 2 items

PDB-4ylq:
Crystal Structure of a FVIIa-Trypsin Chimera (FT) in Complex with Soluble Tissue Factor

PDB-6r2w:
Crystal structure of the super-active FVIIa variant VYT in complex with tissue factor

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