PRD_001102
Summary
| Name: | M48U12 |
| Formula: | C133 H217 N39 O31 S6 |
| Fomular weight: | 3050.779 |
| 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, U3X, 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/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 |
| InChIKey | InChI | 1.03 | QKEPGANHDHCQHM-FUSAOVSLSA-R |
| SMILES_CANONICAL | CACTVS | 3.370 | 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 |
| SMILES | CACTVS | 3.370 | CC(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 |
| 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)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 |
| 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)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 |
