PRD_002230
Summary
| Name: | L-alpha-aspartyl-6-azaniumyl-L-norleucyl-O-phosphono-L-seryl-L-isoleucyl-L-alpha-glutamyl-L-valyl-N-{(3R)-6-{[amino(iminio)methyl]amino}-1-[2-(methoxycarbonyl)-3,5-dimethylphenyl]-2-oxohexan-3-yl}glycinamide |
| Formula: | C48 H81 N12 O18 P |
| Fomular weight: | 1145.2 |
| Component type: | peptide-like |
| Polymer sequences: | ASP, LYS, SEP, ILE, GLU, VAL, GLY, ARG, 6L3 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | L-alpha-aspartyl-6-azaniumyl-L-norleucyl-O-phosphono-L-seryl-L-isoleucyl-L-alpha-glutamyl-L-valyl-N-{(3R)-6-{[amino(iminio)methyl]amino}-1-[2-(methoxycarbonyl)-3,5-dimethylphenyl]-2-oxohexan-3-yl}glycinamide |
| OpenEye OEToolkits | 2.0.4 | [[[(4~{R})-4-[2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-3-phosphonooxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-6-(2-methoxycarbonyl-3,5-dimethyl-phenyl)-5-oxidanylidene-hexyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(C(=O)NC(C(=O)NC(COP(=O)(O)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)Cc1c(c(cc(c1)C)C)C(=O)OC)CCCN/C(N)=[NH2+])C(C)C)CCC(=O)O)C(CC)C)CCCC[NH3+])CC(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C48H79N12O18P/c1-8-26(5)40(60-44(70)33(23-78-79(74,75)76)58-42(68)31(12-9-10-16-49)56-41(67)29(50)21-37(65)66)46(72)57-32(14-15-36(63)64)43(69)59-39(24(2)3)45(71)54-22-35(62)55-30(13-11-17-53-48(51)52)34(61)20-28-19-25(4)18-27(6)38(28)47(73)77-7/h18-19,24,26,29-33,39-40H,8-17,20-23,49-50H2,1-7H3,(H,54,71)(H,55,62)(H,56,67)(H,57,72)(H,58,68)(H,59,69)(H,60,70)(H,63,64)(H,65,66)(H4,51,52,53)(H2,74,75,76)/p+2/t26-,29-,30+,31-,32-,33-,39-,40-/m0/s1 |
| InChIKey | InChI | 1.06 | ZOZSAJKGUHFATB-OFYOODTDSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(=O)[C@H](CO[P](O)(O)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)Cc1cc(C)cc(C)c1C(=O)OC |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)[CH](CO[P](O)(O)=O)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](N)CC(O)=O)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](C(C)C)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)Cc1cc(C)cc(C)c1C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)Cc1cc(cc(c1C(=O)OC)C)C)NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCCNC(=[NH2+])N)C(=O)Cc1cc(cc(c1C(=O)OC)C)C)NC(=O)C(COP(=O)(O)O)NC(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)O)N |
