PRD_000429

(ACE)APQV(STA)VMHP peptide Inhibitor

Created: 2012-02-01
Last modified:  2023-09-20

PRD_000429 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2B7F.

Chemical Details

Formal Charge0
Atom Count156
Chiral Atom Count10
Bond Count158
Aromatic Bond Count5
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(ACE)APQV(STA)VMHP peptide Inhibitor
Systematic Name (OpenEye OEToolkits)(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidin-2-yl]carbonylamino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
FormulaC49 H81 N12 O13 S
Molecular Weight1,078.305
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C(C(=O)O)CCC2)Cc3[nH+]cnc3)CCSC)C(C)C)C(C)C)CCC(=O)N)C)C
SMILESCACTVS3.370CSCC[CH](NC(=O)[CH](NC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](CCC(N)=O)NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(C)=O)C(C)C)C(C)C)C(=O)N[CH](Cc2c[nH]c[nH+]2)C(=O)N3CCC[CH]3C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(CC(=O)NC(C(C)C)C(=O)NC(CCSC)C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)N2CCCC2C(=O)O)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(C)NC(=O)C
Canonical SMILESCACTVS3.370 CSCC[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N3CCC[C@H]3C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N3CCC[C@H]3C(=O)O)O)NC(=O)C
InChIInChI1.03 InChI=1S/C49H80N12O13S/c1-25(2)20-33(56-46(70)41(27(5)6)59-43(67)31(14-15-38(50)64)54-44(68)35-12-10-17-60(35)47(71)28(7)53-29(8)62)37(63)22-39(65)58-40(26(3)4)45(69)55-32(16-19-75-9)42(66)57-34(21-30-23-51-24-52-30)48(72)61-18-11-13-36(61)49(73)74/h23-28,31-37,40-41,63H,10-22H2,1-9H3,(H2,50,64)(H,51,52)(H,53,62)(H,54,68)(H,55,69)(H,56,70)(H,57,66)(H,58,65)(H,59,67)(H,73,74)/p+1
InChIKeyInChI1.03 YHSIIJGICPFVIC-UHFFFAOYSA-O