Chemical Component Summary

NameCD4-MIMETIC MINIPROTEIN M48U7
FormulaC131 H214 N38 O33 S6
Molecular Weight3,041.726
TypePEPTIDE-LIKE
Isomeric SMILESC[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)OCCCCCO)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)Cc6ccccc6)Cc7c[nH]c[nH+]7)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
InChIInChI=1S/C131H210N38O33S6/c1-66(2)47-83-108(180)143-57-102(176)148-79(30-24-41-141-130(136)137)110(182)163-93-60-204-203-46-39-101(175)149-91(55-100(134)174)120(192)157-87(51-70(9)10)116(188)159-90(54-77-56-140-65-145-77)119(191)158-88(52-75-27-18-16-19-28-75)117(189)166-96-63-207-205-61-94(165-118(190)89(53-76-33-35-78(36-34-76)202-45-23-17-22-44-170)160-128(200)105(74(15)172)168-127(199)98-32-26-43-169(98)129(201)73(14)147-123(93)195)122(194)146-72(13)107(179)162-97(126(198)167-104(71(11)12)106(135)178)64-208-206-62-95(164-112(184)81(31-25-42-142-131(138)139)151-115(187)86(50-69(7)8)156-113(185)82(153-125(96)197)37-38-99(133)173)124(196)152-80(29-20-21-40-132)111(183)161-92(59-171)121(193)155-84(48-67(3)4)109(181)144-58-103(177)150-85(49-68(5)6)114(186)154-83/h16,18-19,27-28,33-36,56,65-74,79-98,104-105,170-172H,17,20-26,29-32,37-55,57-64,132H2,1-15H3,(H2,133,173)(H2,134,174)(H2,135,178)(H,140,145)(H,143,180)(H,144,181)(H,146,194)(H,147,195)(H,148,176)(H,149,175)(H,150,177)(H,151,187)(H,152,196)(H,153,197)(H,154,186)(H,155,193)(H,156,185)(H,157,192)(H,158,191)(H,159,188)(H,160,200)(H,161,183)(H,162,179)(H,163,182)(H,164,184)(H,165,190)(H,166,189)(H,167,198)(H,168,199)(H4,136,137,141)(H4,138,139,142)/p+4/t72-,73-,74+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98+,104-,105-/m0/s1
InChIKeyHIGVWSFVMPBWPZ-NEYLYBLFSA-R
CompositionPolymer Sequences: MPT-ASN-LEU-HIS-PHE-CYS-GLN-LEU-ARG-CYS-LYS-SER-LEU-GLY-LEU-LEU-GLY-ARG-CYS-ALA-DPR-THR-1OP-CYS-ALA-CYS-VAL-NH2
BIRD classINHIBITOR
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count422
Chiral Atom Count25
Bond Count428
Aromatic Bond Count17