PRD_002303
Summary
| Name: | [(3-{(3S,6S,9S,15R,20aS)-15-[(N-acetyl-L-phenylalanyl)amino]-3-(cyclohexylmethyl)-6-[(1H-indol-3-yl)methyl]-1,4,7,10,16-pentaoxoicosahydropyrrolo[1,2-a][1,4,7,10,13]pentaazacyclooctadecin-9-yl}propyl)amino](amino)methaniminium |
| Formula: | C47 H66 N11 O7 |
| Fomular weight: | 897.096 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, PHE, ORN, PRO, ZAL, TRP, ARG |
| Non-polymer components: | |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | [(3-{(3S,6S,9S,15R,20aS)-15-[(N-acetyl-L-phenylalanyl)amino]-3-(cyclohexylmethyl)-6-[(1H-indol-3-yl)methyl]-1,4,7,10,16-pentaoxoicosahydropyrrolo[1,2-a][1,4,7,10,13]pentaazacyclooctadecin-9-yl}propyl)amino](amino)methaniminium |
| OpenEye OEToolkits | 2.0.6 | [[3-[(3~{S},9~{S},12~{S},15~{R},18~{S})-3-[[(2~{S})-2-acetamido-3-phenyl-propanoyl]amino]-15-(cyclohexylmethyl)-12-(1~{H}-indol-3-ylmethyl)-2,8,11,14,17-pentakis(oxidanylidene)-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]propylamino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(C)NC(C(=O)NC1CCCNC(C(NC(C(NC(C(NC(C2N(C1=O)CCC2)=O)CC3CCCCC3)=O)Cc4cnc5c4cccc5)=O)CCCN/C(N)=[NH2+])=O)Cc6ccccc6 |
| InChI | InChI | 1.06 | InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/p+1/t35-,36-,37-,38+,39-,40-/m0/s1 |
| InChIKey | InChI | 1.06 | YOKBGCTZYPOSQM-HPSWDUTRSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2CCCNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](CC5CCCCC5)NC(=O)[C@@H]6CCCN6C2=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH]2CCCNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH](CC5CCCCC5)NC(=O)[CH]6CCCN6C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]3CCCN3C2=O)CC4CCCCC4)Cc5c[nH]c6c5cccc6)CCCNC(=[NH2+])N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC(Cc1ccccc1)C(=O)NC2CCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C2=O)CC4CCCCC4)Cc5c[nH]c6c5cccc6)CCCNC(=[NH2+])N |
