PRD_001107
Summary
| Name: | Polyphemusin analog, CXC chemokine receptor antagonist |
| Formula: | C95 H147 N32 O21 S2 |
| Fomular weight: | 2137.515 |
| Component type: | peptide-like |
| Polymer sequences: | ARG, ARG, ALN, CYS, TYR, GLN, LYS, DPR, PRO, TYR, ARG, CIR, CYS, ARG, GLY, DPR |
| Non-polymer components: | |
| BIRD class: | Antagonist |
| Represented as: | polymer |
| Families: | FAM_000344 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C95H142N32O21S2/c96-37-4-3-19-65-88(144)127-45-12-25-72(127)89(145)126-44-11-24-71(126)87(143)122-67(47-53-29-33-57(129)34-30-53)83(139)117-62(22-9-41-111-94(105)106)78(134)116-63(23-10-42-112-95(107)148)80(136)123-69(85(141)115-60(20-7-39-109-92(101)102)77(133)113-49-75(131)125-43-13-26-73(125)90(146)147)50-149-150-51-70(86(142)120-66(46-52-27-31-56(128)32-28-52)82(138)118-64(81(137)119-65)35-36-74(98)130)124-84(140)68(48-55-16-5-15-54-14-1-2-17-58(54)55)121-79(135)61(21-8-40-110-93(103)104)114-76(132)59(97)18-6-38-108-91(99)100/h1-2,5,14-17,27-34,59-73,128-129H,3-4,6-13,18-26,35-51,96-97H2,(H2,98,130)(H,113,133)(H,114,132)(H,115,141)(H,116,134)(H,117,139)(H,118,138)(H,119,137)(H,120,142)(H,121,135)(H,122,143)(H,123,136)(H,124,140)(H,146,147)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)(H3,107,112,148)/p+5 |
| InChIKey | InChI | 1.03 | FUOWVTXVHYXQOU-UHFFFAOYSA-S |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H]5CCCN5C(=O)[C@H]6CCCN6C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc7ccc(O)cc7)NC3=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N8CCC[C@@H]8C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc1cccc2ccccc12)C(=O)N[CH]3CSSC[CH](NC(=O)[CH](CCCNC(N)=O)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc4ccc(O)cc4)NC(=O)[CH]5CCCN5C(=O)[CH]6CCCN6C(=O)[CH](CCCC[NH3+])NC(=O)[CH](CCC(N)=O)NC(=O)[CH](Cc7ccc(O)cc7)NC3=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCC(=O)N8CCC[CH]8C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)cccc2C[C@@H](C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)Cc6ccc(cc6)O)CCC(=O)N)CCCC[NH3+])Cc7ccc(cc7)O)CCCNC(=[NH2+])N)CCCNC(=O)N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)NCC(=O)N8CCC[C@@H]8C(=O)O)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CCCNC(=[NH2+])N)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)cccc2CC(C(=O)NC3CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC3=O)Cc6ccc(cc6)O)CCC(=O)N)CCCC[NH3+])Cc7ccc(cc7)O)CCCNC(=[NH2+])N)CCCNC(=O)N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NCC(=O)N8CCCC8C(=O)O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)N |
