PRD_001104
Summary
| Name: | cyclic peptide S2iL5 |
| Formula: | C90 H126 F3 N27 O23 S |
| Fomular weight: | 2043.191 |
| Component type: | peptide-like |
| Polymer sequences: | ACY, TYR, HIS, THR, TYR, HIS, VAL, FAK, ARG, ARG, THR, ASN, TYR, TYR, CYS, NH2 |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | [[3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-3-aminocarbonyl-18-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-12-(2-azanyl-2-oxidanylidene-ethyl)-6,9,33,42-tetrakis[(4-hydroxyphenyl)methyl]-30,39-bis(1H-imidazol-3-ium-4-ylmethyl)-15,36-bis[(1R)-1-oxidanylethyl]-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecakis(oxidanylidene)-27-propan-2-yl-24-[4-[2,2,2-tris(fluoranyl)ethanoylamino]butyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-21-yl]propylamino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C90H122F3N27O23S/c1-44(2)70-84(140)110-57(9-5-6-28-102-87(143)90(91,92)93)74(130)108-58(10-7-29-103-88(96)97)75(131)109-59(11-8-30-104-89(98)99)76(132)119-71(45(3)121)86(142)116-66(37-68(94)127)81(137)112-61(32-48-14-22-54(124)23-15-48)78(134)111-62(33-49-16-24-55(125)25-17-49)80(136)117-67(73(95)129)40-144-41-69(128)107-60(31-47-12-20-53(123)21-13-47)77(133)113-65(36-52-39-101-43-106-52)83(139)120-72(46(4)122)85(141)115-63(34-50-18-26-56(126)27-19-50)79(135)114-64(82(138)118-70)35-51-38-100-42-105-51/h12-27,38-39,42-46,57-67,70-72,121-126H,5-11,28-37,40-41H2,1-4H3,(H2,94,127)(H2,95,129)(H,100,105)(H,101,106)(H,102,143)(H,107,128)(H,108,130)(H,109,131)(H,110,140)(H,111,134)(H,112,137)(H,113,133)(H,114,135)(H,115,141)(H,116,142)(H,117,136)(H,118,138)(H,119,132)(H,120,139)(H4,96,97,103)(H4,98,99,104)/p+4 |
| InChIKey | InChI | 1.03 | NDUUNQKKPFVRKN-UHFFFAOYSA-R |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CSC[C@H](NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](Cc7ccc(O)cc7)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC1=O)[C@@H](C)O)C(N)=O)[C@@H](C)O |
| SMILES | CACTVS | 3.370 | CC(C)[CH]1NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](NC(=O)[CH](Cc4c[nH]c[nH+]4)NC(=O)[CH](Cc5ccc(O)cc5)NC(=O)CSC[CH](NC(=O)[CH](Cc6ccc(O)cc6)NC(=O)[CH](Cc7ccc(O)cc7)NC(=O)[CH](CC(N)=O)NC(=O)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCCNC(=O)C(F)(F)F)NC1=O)[CH](C)O)C(N)=O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCCNC(=O)C(F)(F)F)C(C)C)Cc2c[nH]c[nH+]2)Cc3ccc(cc3)O)[C@@H](C)O)Cc4c[nH]c[nH+]4)Cc5ccc(cc5)O)C(=O)N)Cc6ccc(cc6)O)Cc7ccc(cc7)O)CC(=O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)Cc2c[nH]c[nH+]2)Cc3ccc(cc3)O)C(C)O)Cc4c[nH]c[nH+]4)Cc5ccc(cc5)O)C(=O)N)Cc6ccc(cc6)O)Cc7ccc(cc7)O)CC(=O)N)C(C)O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCCNC(=O)C(F)(F)F |
