PRD_001102

CD4-MIMETIC MINIPROTEIN M48U12

Created: 2013-06-06
Last modified:  2013-06-19

PRD_001102 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4KA2.

Chemical Details

Formal Charge0
Atom Count426
Chiral Atom Count25
Bond Count433
Aromatic Bond Count17
Toggle HydrogenToggle Labels

Chemical Component Summary

NameCD4-MIMETIC MINIPROTEIN M48U12
FormulaC133 H217 N39 O31 S6
Molecular Weight3,050.779
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.370CC(C)C[CH]1NC(=O)[CH](CO)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]2CSSC[CH](NC(=O)[CH](C)NC(=O)[CH]3CSSC[CH](NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](Cc5c[nH]c[nH+]5)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)CCSSC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)CNC1=O)C(=O)N[CH](C)C(=O)N6CCC[CH]6C(=O)N[CH]([CH](C)O)C(=O)N[CH](Cc7ccc(NCC8CCCCC8)cc7)C(=O)N3)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N2)C(=O)N[CH](C(C)C)C(N)=O
SMILESOpenEye OEToolkits1.7.6CC1C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC3CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)C(NC(=O)C4CCCN4C(=O)C(NC3=O)C)C(C)O)Cc5ccc(cc5)NCC6CCCCC6)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCNC(=[NH2+])N)CC(C)C)CCC(=O)N)Cc7ccccc7)Cc8c[nH]c[nH+]8)CC(C)C)CC(=O)N)CCCNC(=[NH2+])N)CC(C)C)CC(C)C)CC(C)C)CO)CCCC[NH3+])C(=O)NC(C(C)C)C(=O)N
Canonical SMILESCACTVS3.370 CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc5c[nH]c[nH+]5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O)C(=O)N[C@@H](C)C(=O)N6CCC[C@@H]6C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc7ccc(NCC8CCCCC8)cc7)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]1C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]3CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]4CCCN4C(=O)[C@@H](NC3=O)C)[C@@H](C)O)Cc5ccc(cc5)NCC6CCCCC6)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCNC(=[NH2+])N)CC(C)C)CCC(=O)N)Cc7ccccc7)Cc8c[nH]c[nH+]8)CC(C)C)CC(=O)N)CCCNC(=[NH2+])N)CC(C)C)CC(C)C)CC(C)C)CO)CCCC[NH3+])C(=O)N[C@@H](C(C)C)C(=O)N
InChIInChI1.03 InChI=1S/C133H213N39O31S6/c1-67(2)47-85-110(182)146-58-104(178)151-81(32-24-43-143-132(138)139)112(184)166-95-61-205-204-46-41-103(177)152-93(55-102(136)176)122(194)160-89(51-71(9)10)118(190)162-92(54-80-57-142-66-148-80)121(193)161-90(52-76-27-18-16-19-28-76)119(191)169-98-64-208-206-62-96(168-120(192)91(53-77-35-37-79(38-36-77)145-56-78-29-20-17-21-30-78)163-130(202)107(75(15)174)171-129(201)100-34-26-45-172(100)131(203)74(14)150-125(95)197)124(196)149-73(13)109(181)165-99(128(200)170-106(72(11)12)108(137)180)65-209-207-63-97(167-114(186)83(33-25-44-144-133(140)141)154-117(189)88(50-70(7)8)159-115(187)84(156-127(98)199)39-40-101(135)175)126(198)155-82(31-22-23-42-134)113(185)164-94(60-173)123(195)158-86(48-68(3)4)111(183)147-59-105(179)153-87(49-69(5)6)116(188)157-85/h16,18-19,27-28,35-38,57,66-75,78,81-100,106-107,145,173-174H,17,20-26,29-34,39-56,58-65,134H2,1-15H3,(H2,135,175)(H2,136,176)(H2,137,180)(H,142,148)(H,146,182)(H,147,183)(H,149,196)(H,150,197)(H,151,178)(H,152,177)(H,153,179)(H,154,189)(H,155,198)(H,156,199)(H,157,188)(H,158,195)(H,159,187)(H,160,194)(H,161,193)(H,162,190)(H,163,202)(H,164,185)(H,165,181)(H,166,184)(H,167,186)(H,168,192)(H,169,191)(H,170,200)(H,171,201)(H4,138,139,143)(H4,140,141,144)/p+4/t73-,74-,75+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100+,106-,107-/m0/s1
InChIKeyInChI1.03 QKEPGANHDHCQHM-FUSAOVSLSA-R