PRD_001099
Summary
| Name: | CD4-MIMETIC MINIPROTEIN M48U7 |
| Formula: | C131 H214 N38 O33 S6 |
| Fomular weight: | 3041.726 |
| Component type: | peptide-like |
| Polymer 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 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Compound Details: | THE CD4-MIMETIC MINIPROTEINS INHIBIT HIV-1 ENTRY AND ARE DERIVED FROM SCYLLATOXIN (A SCORPION TOXIN) BY TRANSPLANTING THE GP120-INTERACTIVE REGION OF CD4 ONTO THE SCYLLATOXIN SCAFFOLD, FOLLOWED BY MANY ROUNDS OF ITERATIVE OPTIMIZATION |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=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 |
| InChIKey | InChI | 1.03 | HIGVWSFVMPBWPZ-NEYLYBLFSA-R |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=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)NC1=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(OCCCCCO)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 |
| SMILES | CACTVS | 3.370 | CC(C)C[CH]1NC(=O)CNC(=O)[CH](CC(C)C)NC(=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)NC1=O)C(=O)N[CH](C)C(=O)N6CCC[CH]6C(=O)N[CH]([CH](C)O)C(=O)N[CH](Cc7ccc(OCCCCCO)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 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | 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)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 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(=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)OCCCCCO)C(=O)NC(C(=O)NC(C(=O)NC(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)NC(C(C)C)C(=O)N |
