PRD_001188
Summary
| Name: | hydrogen bond surrogate (HBS) myoA helix mimetic |
| Formula: | C92 H167 N29 O22 S |
| Fomular weight: | 2063.556 |
| Component type: | peptide-like |
| Polymer sequences: | BUA, ASN, ILE, 2JC, SER, LEU, LEU, ARG, VAL, GLN, ALA, HIS, ILE, ARG, LYS, LYS, MET, VAL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C92H163N29O22S/c1-15-52(11)73(88(140)112-58(28-24-36-102-91(97)98)79(131)109-56(26-19-21-34-93)77(129)108-57(27-20-22-35-94)78(130)111-61(33-39-144-14)81(133)118-72(51(9)10)90(142)143)119-84(136)64(42-55-44-101-47-104-55)114-75(127)54(13)105-76(128)60(31-32-67(95)123)113-87(139)71(50(7)8)117-80(132)59(29-25-37-103-92(99)100)110-82(134)62(40-48(3)4)115-83(135)63(41-49(5)6)116-86(138)66(46-122)107-70(126)45-121-38-23-17-18-30-69(125)106-65(43-68(96)124)85(137)120-74(89(121)141)53(12)16-2/h17,23,44,47-54,56-66,69,71-74,106,122,125H,15-16,18-22,24-43,45-46,93-94H2,1-14H3,(H2,95,123)(H2,96,124)(H,101,104)(H,105,128)(H,107,126)(H,108,129)(H,109,131)(H,110,134)(H,111,130)(H,112,140)(H,113,139)(H,114,127)(H,115,135)(H,116,138)(H,117,132)(H,118,133)(H,119,136)(H,120,137)(H,142,143)(H4,97,98,102)(H4,99,100,103)/p+5/b23-17-/t52-,53?,54+,56+,57+,58?,59+,60+,61?,62+,63+,64+,65+,66+,69?,71+,72+,73+,74+/m1/s1 |
| InChIKey | InChI | 1.03 | MSPNHMVTZDWCKR-DFABSWMDSA-S |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CN2C/C=C/CC[C](O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C2=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)[CH](C)NC(=O)[CH](CCC(N)=O)NC(=O)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CO)NC(=O)CN2CC=CCC[C](O)N[CH](CC(N)=O)C(=O)N[CH]([CH](C)CC)C2=O)C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCSC)C(=O)N[CH](C(C)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@H]1C(=O)N(C/C=C/CC[C](N[C@H](C(=O)N1)CC(=O)N)O)CC(=O)N[C@@H](CO)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)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C1C(=O)N(CC=CCC[C](NC(C(=O)N1)CC(=O)N)O)CC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(Cc2c[nH]c[nH+]2)C(=O)NC(C(C)CC)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)O |
