PRD_002365
Summary
| Name: | phazolicin |
| Formula: | C74 H104 N29 O27 S3 |
| Fomular weight: | 1927.991 |
| Component type: | peptide-like |
| Polymer sequences: | THR, BB9, ALA, ARG, BB9, ASP, SER, A0G, SER, ARG, BB9, GLY, ALA, A0G, GLY, LYS, A0G, SER, GLY, A0G, ALA, SER |
| Non-polymer components: | |
| BIRD class: | Antimicrobial |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[[(4~{S})-4-[4-[[2-[[(1~{S})-1-[4-[[2-[[(1~{S})-5-azaniumyl-1-[4-[[(2~{S})-1-[[4-[[(2~{S})-1-[[(2~{S})-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]-1,3-oxazol-2-yl]methylamino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]-1,3-oxazol-2-yl]pentyl]amino]-2-oxidanylidene-ethyl]carbamoyl]-1,3-oxazol-2-yl]ethyl]amino]-2-oxidanylidene-ethyl]carbamoyl]-1,3-thiazol-2-yl]-4-[[(2~{S})-2-[[2-[(1~{S})-1-[[(2~{S})-2-[[2-[(1~{S})-4-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{S})-2-[[2-[(1~{S},2~{R})-1-azanyl-2-oxidanyl-propyl]-1,3-thiazol-4-yl]carbonylamino]propanoyl]amino]butyl]-1,3-thiazol-4-yl]carbonylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-2-oxidanyl-ethyl]-1,3-oxazol-4-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]butyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C74H101N29O27S3/c1-30(88-64(123)47-29-133-71(103-47)53(76)33(4)108)54(113)91-35(10-7-13-81-73(77)78)69-102-48(28-132-69)65(124)93-37(15-52(111)112)59(118)96-40(21-106)68-100-45(26-130-68)63(122)95-39(20-105)60(119)92-36(11-8-14-82-74(79)80)70-101-46(27-131-70)58(117)84-16-49(109)86-32(3)66-98-42(24-128-66)57(116)83-17-50(110)89-34(9-5-6-12-75)67-99-44(25-129-67)62(121)94-38(19-104)56(115)85-18-51-90-43(23-127-51)61(120)87-31(2)55(114)97-41(22-107)72(125)126/h23-41,53,104-108H,5-22,75-76H2,1-4H3,(H,83,116)(H,84,117)(H,85,115)(H,86,109)(H,87,120)(H,88,123)(H,89,110)(H,91,113)(H,92,119)(H,93,124)(H,94,121)(H,95,122)(H,96,118)(H,97,114)(H,111,112)(H,125,126)(H4,77,78,81)(H4,79,80,82)/p+3/t30-,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,53-/m0/s1 |
| InChIKey | InChI | 1.06 | GCYYYZVWXGKIQL-BUIRKDPASA-Q |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](N)c1scc(n1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])c2scc(n2)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)c3occ(n3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])c4scc(n4)C(=O)NCC(=O)N[C@@H](C)c5occ(n5)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])c6occ(n6)C(=O)N[C@@H](CO)C(=O)NCc7occ(n7)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](N)c1scc(n1)C(=O)N[CH](C)C(=O)N[CH](CCCNC(N)=[NH2+])c2scc(n2)C(=O)N[CH](CC(O)=O)C(=O)N[CH](CO)c3occ(n3)C(=O)N[CH](CO)C(=O)N[CH](CCCNC(N)=[NH2+])c4scc(n4)C(=O)NCC(=O)N[CH](C)c5occ(n5)C(=O)NCC(=O)N[CH](CCCC[NH3+])c6occ(n6)C(=O)N[CH](CO)C(=O)NCc7occ(n7)C(=O)N[CH](C)C(=O)N[CH](CO)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1nc(co1)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])c2nc(co2)C(=O)N[C@@H](CO)C(=O)NCc3nc(co3)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O)NC(=O)CNC(=O)c4csc(n4)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CO)NC(=O)c5coc(n5)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)c6csc(n6)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](C)NC(=O)c7csc(n7)[C@H]([C@@H](C)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1nc(co1)C(=O)NCC(=O)NC(CCCC[NH3+])c2nc(co2)C(=O)NC(CO)C(=O)NCc3nc(co3)C(=O)NC(C)C(=O)NC(CO)C(=O)O)NC(=O)CNC(=O)c4csc(n4)C(CCCNC(=[NH2+])N)NC(=O)C(CO)NC(=O)c5coc(n5)C(CO)NC(=O)C(CC(=O)O)NC(=O)c6csc(n6)C(CCCNC(=[NH2+])N)NC(=O)C(C)NC(=O)c7csc(n7)C(C(C)O)N |
