PRD_000379

N-acetylated chloromethylated fibrinopeptide A

Created:2012-04-30
Last modified:  2023-09-20

PRD_000379 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1FPH.

Chemical Details

Formal Charge0
Atom Count151
Chiral Atom Count7
Bond Count151
Aromatic Bond Count6

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Chemical Component Summary

NameN-acetylated chloromethylated fibrinopeptide A
Systematic Name (OpenEye OEToolkits)[[[(4S)-4-[[(2S)-2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]ethanoylamino]ethanoylamino]ethanoylamino]-3-methyl-butanoyl]amino]-6-chloranyl-5-oxidanyl-hexyl]amino]-azanyl-methylidene]azanium
FormulaC47 H75 Cl N13 O15
Molecular Weight1,097.629
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01ClCC(O)C(NC(=O)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)Cc1ccccc1)CC(C)C)C)CCC(=O)O)C(C)C)CCCNC(=[NH2+])\N
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](CCC(O)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[CH](C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C
Canonical SMILESCACTVS3.370 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(CCl)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChIInChI1.03 InChI=1S/C47H74ClN13O15/c1-24(2)17-31(59-44(74)32(18-28-11-8-7-9-12-28)60-45(75)33(19-39(69)70)56-27(6)62)43(73)55-26(5)41(71)58-30(14-15-38(67)68)42(72)54-22-36(65)52-21-35(64)53-23-37(66)61-40(25(3)4)46(76)57-29(34(63)20-48)13-10-16-51-47(49)50/h7-9,11-12,24-26,29-34,40,63H,10,13-23H2,1-6H3,(H,52,65)(H,53,64)(H,54,72)(H,55,73)(H,56,62)(H,57,76)(H,58,71)(H,59,74)(H,60,75)(H,61,66)(H,67,68)(H,69,70)(H4,49,50,51)/p+1
InChIKeyInChI1.03 KMUSRAAXNCPVQY-UHFFFAOYSA-O