PRD_000750
Summary
| Name: | CYCLIC KNOTTIN TRYPSIN INHIBITOR II |
| Formula: | C138 H229 N47 O45 S6 |
| Fomular weight: | 3458.973 |
| Component type: | peptide-like |
| Polymer sequences: | SER, GLY, SER, ASP, GLY, GLY, VAL, CYS, PRO, LYS, ILE, LEU, LYS, LYS, CYS, ARG, ARG, ASP, SER, ASP, CYS, PRO, GLY, ALA, CYS, ILE, CYS, ARG, GLY, ASN, GLY, TYR, CYS, GLY |
| Non-polymer components: | |
| BIRD class: | Antimicrobial, Antitumor |
| Represented as: | polymer |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C138H223N47O45S6/c1-10-67(7)107-132(227)173-78(43-65(3)4)120(215)167-73(23-12-15-35-139)115(210)165-74(24-13-16-36-140)118(213)177-88-60-232-233-61-89-127(222)164-72(26-18-38-149-136(143)144)110(205)154-52-99(194)161-80(45-95(142)190)111(206)155-53-98(193)160-79(44-70-31-33-71(189)34-32-70)121(216)176-87-59-231-235-63-91(179-123(218)83(48-105(202)203)172-125(220)86(58-188)174-122(217)82(47-104(200)201)171-117(212)77(28-20-40-151-138(147)148)166-116(211)76(168-126(88)221)27-19-39-150-137(145)146)134(229)184-41-21-29-93(184)129(224)158-51-97(192)159-69(9)109(204)175-90(128(223)183-108(68(8)11-2)133(228)178-89)62-234-236-64-92(135(230)185-42-22-30-94(185)130(225)169-75(119(214)182-107)25-14-17-37-141)180-131(226)106(66(5)6)181-102(197)50-152-96(191)49-153-112(207)81(46-103(198)199)170-124(219)85(57-187)163-101(196)54-156-113(208)84(56-186)162-100(195)55-157-114(87)209/h31-34,65-69,72-94,106-108,186-189H,10-30,35-64,139-141H2,1-9H3,(H2,142,190)(H,152,191)(H,153,207)(H,154,205)(H,155,206)(H,156,208)(H,157,209)(H,158,224)(H,159,192)(H,160,193)(H,161,194)(H,162,195)(H,163,196)(H,164,222)(H,165,210)(H,166,211)(H,167,215)(H,168,221)(H,169,225)(H,170,219)(H,171,212)(H,172,220)(H,173,227)(H,174,217)(H,175,204)(H,176,216)(H,177,213)(H,178,228)(H,179,218)(H,180,226)(H,181,197)(H,182,214)(H,183,223)(H,198,199)(H,200,201)(H,202,203)(H4,143,144,149)(H4,145,146,150)(H4,147,148,151)/p+6/t67-,68-,69-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,106-,107-,108-/m0/s1 |
| InChIKey | InChI | 1.03 | IUXJOZOFQRGCGE-YKZDDKAVSA-T |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CSSC[C@@H]4NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@@H]6CSSC[C@H](NC(=O)[C@H](Cc7ccc(O)cc7)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N6)NC(=O)[C@@H](NC4=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N3 |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]2CCCN2C(=O)[CH]3CSSC[CH]4NC(=O)[CH](C)NC(=O)CNC(=O)[CH]5CCCN5C(=O)[CH]6CSSC[CH](NC(=O)[CH](Cc7ccc(O)cc7)NC(=O)CNC(=O)[CH](CC(N)=O)NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CSSC[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CC(C)C)NC1=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CC(O)=O)C(=O)N[CH](CO)C(=O)N[CH](CC(O)=O)C(=O)N6)NC(=O)[CH](NC4=O)[CH](C)CC)C(=O)NCC(=O)N[CH](CO)C(=O)NCC(=O)N[CH](CO)C(=O)N[CH](CC(O)=O)C(=O)NCC(=O)NCC(=O)N[CH](C(C)C)C(=O)N3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=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]4CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCCN5C4=O)C)C(=O)N6CCC[C@H]6C(=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)N3)CCCC[NH3+])CCCC[NH3+])CC(C)C)[C@@H](C)CC)CCCC[NH3+])C(C)C)CC(=O)O)CO)CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCNC(=[NH2+])N)CC(=O)N)Cc7ccc(cc7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)CNC(=O)C5CCCN5C4=O)C)C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CCCC[NH3+])CCCC[NH3+])CC(C)C)C(C)CC)CCCC[NH3+])C(C)C)CC(=O)O)CO)CO)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCCNC(=[NH2+])N)CC(=O)N)Cc7ccc(cc7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N |
