PRD_002482
Summary
| Name: | cyclic peptide MP-9903 |
| Formula: | C71 H108 N17 O20 S2 |
| Fomular weight: | 1583.849 |
| Component type: | peptide-like |
| Polymer sequences: | ALA, 060, PRO, LEU, TYR, ILE, SER, TYR, ASP, PRO, VAL, CYS, ARG, ALA |
| Non-polymer components: | |
| BIRD class: | Substrate analog |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(4R,6S,9R,12R,15S,18R,21R,23aR,27R,29S,35S,38R,40aR)-29-(L-alanylamino)-15-[(2R)-butan-2-yl]-6-(carboxymethyl)-12-(hydroxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-5,8,11,14,17,20,23,28,37,40-decaoxo-38-(propan-2-yl)tetratriacontahydro-1H,5H,28H,32H-dipyrrolo[2,1-k:2',1'-f_1_][1,3,6,9,12,15,18,21,24,27,30,33]dithiadecaazacyclohexatriacontine-35-carbonyl]-N~5~-[amino(iminio)methyl]-L-ornithylalanine |
| OpenEye OEToolkits | 2.0.7 | [azanyl-[[(4~{S})-4-[[(3~{S},9~{R},12~{S},15~{S},21~{S},24~{S},27~{S},30~{S},33~{S},36~{S},39~{S})-3-[[(2~{S})-2-azanylpropanoyl]amino]-30-[(2~{S})-butan-2-yl]-27-(hydroxymethyl)-21-(2-hydroxy-2-oxoethyl)-24,33-bis[(4-hydroxyphenyl)methyl]-36-(2-methylpropyl)-2,11,14,20,23,26,29,32,35,38-decakis(oxidanylidene)-12-propan-2-yl-5,7-dithia-1,10,13,19,22,25,28,31,34,37-decazatricyclo[37.3.0.0^{15,19}]dotetracontan-9-yl]carbonylamino]-5-oxidanylidene-5-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1ccc(cc1)CC1NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(NC(=O)C(N)C)CSCSCC(NC(=O)C(NC(=O)C2CCCN2C(=O)C(CC(O)=O)NC1=O)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)O)C(C)CC |
| InChI | InChI | 1.06 | InChI=1S/C71H107N17O20S2/c1-9-37(6)56-67(104)82-49(31-89)62(99)79-46(28-40-16-20-42(90)21-17-40)60(97)81-48(30-54(92)93)68(105)87-25-12-15-53(87)65(102)85-55(36(4)5)66(103)83-50(63(100)77-44(13-10-24-75-71(73)74)58(95)76-39(8)70(107)108)32-109-34-110-33-51(84-57(94)38(7)72)69(106)88-26-11-14-52(88)64(101)80-45(27-35(2)3)59(96)78-47(61(98)86-56)29-41-18-22-43(91)23-19-41/h16-23,35-39,44-53,55-56,89-91H,9-15,24-34,72H2,1-8H3,(H,76,95)(H,77,100)(H,78,96)(H,79,99)(H,80,101)(H,81,97)(H,82,104)(H,83,103)(H,84,94)(H,85,102)(H,86,98)(H,92,93)(H,107,108)(H4,73,74,75)/p+1/t37-,38-,39?,44-,45-,46-,47-,48-,49-,50-,51+,52-,53-,55-,56-/m0/s1 |
| InChIKey | InChI | 1.06 | SOFYVRVQVGTMCK-AOOBPIMFSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CSCSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NC(C)C(O)=O)NC(=O)[C@H](C)N |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](CC(C)C)NC(=O)[CH]3CCCN3C(=O)[CH](CSCSC[CH](NC(=O)[CH](NC(=O)[CH]4CCCN4C(=O)[CH](CC(O)=O)NC(=O)[CH](Cc5ccc(O)cc5)NC(=O)[CH](CO)NC1=O)C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NC(C)C(O)=O)NC(=O)[CH](C)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSCSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc4ccc(cc4)O)CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](C)C(=O)O)C(C)C)CC(=O)O)Cc5ccc(cc5)O)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(CSCSCC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)Cc4ccc(cc4)O)CC(C)C)NC(=O)C(C)N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(C)C(=O)O)C(C)C)CC(=O)O)Cc5ccc(cc5)O)CO |
