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- ChemComp-BUK: N~2~-({[(1R)-1-(4-BROMOPHENYL)ETHYL]AMINO}CARBONYL)ASPARAGINYL-N~... -

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Basic information

EntryDatabase: PDB chemical components / ID: BUK
NameName: N~2~-({[(1R)-1-(4-bromophenyl)ethyl]amino}carbonyl)asparaginyl-N~1~-{4-{[amino(imino)methyl]amino}-1-[2,3-dihydro-1,3-thiazol-2-yl(hydroxy)methyl]butyl}valinamide
Synonyms: N-((R)-1-(4-BROMOPHENYL)ETHYL)UREA-ASN-VAL-ARG-ALPHA-KETOTHIAZOLE

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Chemical information

Composition
Formula: C27H42BrN9O5S / Number of atoms: 85 / Formula weight: 684.649 / Formal charge: 0
Others

1zpz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BUK / Model coordinates PDB-ID: 1ZPZ
History
Create componentJun 9, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 10.04Brc1ccc(cc1)C(NC(=O)NC(C(=O)NC(C(=O)NC(C(O)C2SC=CN2)CCCNC(=[N@H])N)C(C)C)CC(=O)N)C
CACTVS 3.341CC(C)[CH](NC(=O)[CH](CC(N)=O)NC(=O)N[CH](C)c1ccc(Br)cc1)C(=O)N[CH](CCCNC(N)=N)[CH](O)[CH]2NC=CS2
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(C1NC=CS1)O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)N)NC(=O)NC(C)c2ccc(cc2)Br

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)[C@H]2NC=CS2
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCC[C@@H]([C@@H](C1NC=CS1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)N[C@H](C)c2ccc(cc2)Br

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InChI

InChI 1.03InChI=1S/C27H42BrN9O5S/c1-14(2)21(24(41)35-18(5-4-10-33-26(30)31)22(39)25-32-11-12-43-25)37-23(40)19(13-20(29)38)36-27(42)34-15(3)16-6-8-17(28)9-7-16/h6-9,11-12,14-15,18-19,21-22,25,32,39H,4-5,10,13H2,1-3H3,(H2,29,38)(H,35,41)(H,37,40)(H4,30,31,33)(H2,34,36,42)/t15-,18+,19+,21+,22+,25+/m1/s1

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InChIKey

InChI 1.03JOESWSPHHQIQBV-JJYDKGGZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-{[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}-L-asparaginyl-N-{(1S)-4-carbamimidamido-1-[(S)-(2S)-2,3-dihydro-1,3-thiazol-2-yl(hydroxy)methyl]butyl}-L-valinamide
OpenEye OEToolkits 1.5.0(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-N-[(2S)-1-[[(1S,2S)-5-carbamimidamido-1-(2,3-dihydro-1,3-thiazol-2-yl)-1-hydroxy-pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]butanediamide

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PDB entries

Showing all 1 items

PDB-1zpz:
Factor XI catalytic domain complexed with N-((R)-1-(4-bromophenyl)ethyl)urea-Asn-Val-Arg-alpha-ketothiazole

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