PRD_000480

HIRUDIN ANALOGUE

PRD_000480 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1NZQ.

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Chemical Component Summary

NameHIRUDIN ANALOGUE
Identifiers(2S)-5-azanyl-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]propanoyl]amino]-5-oxidanylidene-pentanoic acid
FormulaC68 H95 N11 O26 S
Molecular Weight1,514.605
TypePEPTIDE-LIKE
Isomeric SMILESCC[C@H](C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(cc2)CS(=O)(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CCC(=O)N)C(=O)O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc5ccc(cc5)O)NC(=O)CCC(=O)O
InChIInChI=1S/C68H95N11O26S/c1-3-36(2)58(77-64(97)50-10-7-29-78(50)66(99)45(22-27-56(88)89)73-61(94)47(70-53(83)24-28-57(90)91)31-39-15-17-41(80)18-16-39)67(100)79-34-42(81)33-51(79)65(98)72-44(21-26-55(86)87)59(92)71-43(20-25-54(84)85)60(93)75-49(32-38-11-13-40(14-12-38)35-106(103,104)105)63(96)76-48(30-37-8-5-4-6-9-37)62(95)74-46(68(101)102)19-23-52(69)82/h11-18,36-37,42-51,58,80-81H,3-10,19-35H2,1-2H3,(H2,69,82)(H,70,83)(H,71,92)(H,72,98)(H,73,94)(H,74,95)(H,75,93)(H,76,96)(H,77,97)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,101,102)(H,103,104,105)/t36-,42+,43+,44+,45+,46+,47+,48+,49-,50+,51+,58+/m1/s1
InChIKeyAMJRAFBJUWJWGF-HRJJQZFISA-N
CompositionPolymer Sequences: SIN-TYR-GLU-PRO-ILE-HYP-GLU-GLU-SMF-ALC-GLN
BIRD classANTICOAGULANT, ANTITHROMBOTIC
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count201
Chiral Atom Count12
Bond Count205
Aromatic Bond Count12