PRD_000995

D-peptide inhibitor DPMI-delta

Created: 2012-09-11
Last modified:  2013-06-10

PRD_000995 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3TPX.

Chemical Details

Formal Charge0
Atom Count218
Chiral Atom Count13
Bond Count221
Aromatic Bond Count22
Toggle HydrogenToggle Labels

Chemical Component Summary

NameD-peptide inhibitor DPMI-delta
Systematic Name (OpenEye OEToolkits)[azanyl-[[(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-6-azanyl-2-[[(2R)-2-[[(2R)-2-[[(2R)-4-azanyl-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-azanyl-3-oxidanyl-butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentyl]amino]methylidene]azanium
FormulaC73 H106 F3 N18 O18
Molecular Weight1,580.728
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)O)CCCNC(=[NH2+])/N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C(O)C)C)Cc2c1ccccc1nc2)Cc3ccc(O)cc3)C)CC(=O)N)Cc4ccc(cc4)C(F)(F)F)CCC(=O)O)CCCCN)CC(C)C)CC(C)C
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH](CCCCN)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccc(cc1)C(F)(F)F)NC(=O)[CH](CC(N)=O)NC(=O)[CH](C)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH](C)NC(=O)C(N)C(C)O)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(cc1)C(F)(F)F)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(C)NC(=O)C(C(C)O)N
Canonical SMILESCACTVS3.370 CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](C)NC(=O)C(N)C(C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(N)=[NH2+])C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H]([C@H](C(=O)N[C@H](C)C(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@H](Cc3ccc(cc3)O)C(=O)N[C@H](C)C(=O)N[C@H](CC(=O)N)C(=O)N[C@H](Cc4ccc(cc4)C(F)(F)F)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)O)N)O
InChIInChI1.03 InChI=1S/C73H105F3N18O18/c1-36(2)29-51(65(105)88-50(71(111)112)16-12-28-82-72(80)81)92-66(106)52(30-37(3)4)91-62(102)48(15-10-11-27-77)86-63(103)49(25-26-58(98)99)87-67(107)54(31-41-17-21-44(22-18-41)73(74,75)76)94-69(109)56(34-57(78)97)90-60(100)38(5)84-64(104)53(32-42-19-23-45(96)24-20-42)93-68(108)55(33-43-35-83-47-14-9-8-13-46(43)47)89-61(101)39(6)85-70(110)59(79)40(7)95/h8-9,13-14,17-24,35-40,48-56,59,83,95-96H,10-12,15-16,25-34,77,79H2,1-7H3,(H2,78,97)(H,84,104)(H,85,110)(H,86,103)(H,87,107)(H,88,105)(H,89,101)(H,90,100)(H,91,102)(H,92,106)(H,93,108)(H,94,109)(H,98,99)(H,111,112)(H4,80,81,82)/p+1/t38?,39?,40?,48?,49?,50-,51-,52-,53?,54?,55?,56?,59?/m1/s1
InChIKeyInChI1.03 HCQJUIWZWMGJRQ-VHGNHKOXSA-O