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- ChemComp-X1V: 5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-pro... -

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Basic information

EntryDatabase: PDB chemical components / ID: X1V
NameName: 5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide
Synonyms: macrocycle X1vE; 5-chloro-N-[[(4S,15R)-15-isopropyl-2,5,13,16-tetraoxo-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide

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Chemical information

Composition
Formula: C26H32ClN5O5S3 / Number of atoms: 72 / Formula weight: 626.211 / Formal charge: 0
Others

6z48

Type: peptide-like / PDB classification: HETAIN / Three letter code: X1V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z48
History
Create componentMay 26, 2020
Modify synonymsAug 28, 2021
Initial releaseJun 1, 2022
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

CACTVS 3.385CC(C)[CH]1NC(=O)CCSSCCNC(=O)[CH](CNC(=O)c2sc(Cl)cc2)NC(=O)c3cccc(CNC1=O)c3
OpenEye OEToolkits 2.0.7CC(C)C1C(=O)NCc2cccc(c2)C(=O)NC(C(=O)NCCSSCCC(=O)N1)CNC(=O)c3ccc(s3)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H]1NC(=O)CCSSCCNC(=O)[C@H](CNC(=O)c2sc(Cl)cc2)NC(=O)c3cccc(CNC1=O)c3
OpenEye OEToolkits 2.0.7CC(C)[C@@H]1C(=O)NCc2cccc(c2)C(=O)N[C@H](C(=O)NCCSSCCC(=O)N1)CNC(=O)c3ccc(s3)Cl

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InChI

InChI 1.03InChI=1S/C26H32ClN5O5S3/c1-15(2)22-26(37)29-13-16-4-3-5-17(12-16)23(34)31-18(14-30-25(36)19-6-7-20(27)40-19)24(35)28-9-11-39-38-10-8-21(33)32-22/h3-7,12,15,18,22H,8-11,13-14H2,1-2H3,(H,28,35)(H,29,37)(H,30,36)(H,31,34)(H,32,33)/t18-,22+/m0/s1

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InChIKey

InChI 1.03YNRUDSNJNOWNHB-PGRDOPGGSA-N

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PDB entries

Showing all 1 items

PDB-6z48:
Crystal structure of Thrombin in complex with macrocycle X1vE

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