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- ChemComp-BX3: (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDINO-2-NAPHT... -

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Basic information

EntryDatabase: PDB chemical components / ID: BX3
NameName: (+)-2-[4-[(-1-acetimidoyl-4-piperidinyl)oxy]-3-(7-amidino-2-naphthyl)propionic acid
Synonyms: BX5633

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Chemical information

Composition
Formula: C27H30N4O3 / Number of atoms: 64 / Formula weight: 458.552 / Formal charge: 0
Others

1mtv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BX3 / Model coordinates PDB-ID: 1MTV
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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(O)C(c2ccc(OC1CCN(C(=[N@H])C)CC1)cc2)Cc4cc3cc(C(=[N@H])N)ccc3cc4
CACTVS 3.341CC(=N)N1CCC(CC1)Oc2ccc(cc2)[CH](Cc3ccc4ccc(cc4c3)C(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0CC(=N)N1CCC(CC1)Oc2ccc(cc2)C(Cc3ccc4ccc(cc4c3)C(=N)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(=N)N1CCC(CC1)Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0CC(=N)N1CCC(CC1)Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(=N)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C27H30N4O3/c1-17(28)31-12-10-24(11-13-31)34-23-8-6-20(7-9-23)25(27(32)33)15-18-2-3-19-4-5-21(26(29)30)16-22(19)14-18/h2-9,14,16,24-25,28H,10-13,15H2,1H3,(H3,29,30)(H,32,33)/b28-17+/t25-/m0/s1

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InChIKey

InChI 1.03FZLDAJVXFYWRCX-ISAGNRBTSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]propanoic acid
OpenEye OEToolkits 1.5.0(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid

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PDB entries

Showing all 3 items

PDB-1mts:
FACTOR XA SPECIFIC INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN

PDB-1mtu:
FACTOR XA SPECIFIC INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN

PDB-1mtv:
FACTOR XA SPECIFIC INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN

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