Structural Complex
Chemical ID: PRD_001222
IUPAC Name: bicyclic peptide UK601 (bicyclic 1)
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C59 H101 N24 O17 S4
Molecular weight: 1546.844
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 N~2~-{[(1R,7S,13S,16R,19S,21R,25S,28S,31S,34R,37R)-7,28-bis(3-{[amino(iminio)methyl]amino}propyl)-34-(2-amino-2-oxoethyl)-37-(2-carboxyethyl)-19-(glycylamino)-31-(1H-imidazol-3-ium-4-ylmethyl)-16-methyl-13-(2-methylpropyl)-3,6,9,12,15,18,27,30,33,36,39-undecaoxo-22,23,41,42-tetrathia-2,5,8,11,14,17,26,29,32,35,38-undecaazabicyclo[19.18.4]tritetracont-25-yl]carbonyl}-L-leucinamide
OpenEye OEToolkits 1.7.6 [[3-[(1S,3S,6S,9S,15S,21R,24S,27S,30S,33S,36R)-15-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-3-(2-azanylethanoylamino)-36-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-27-(2-azanyl-2-oxidanylidene-ethyl)-24-(3-hydroxy-3-oxopropyl)-30-(1H-imidazol-3-ium-4-ylmethyl)-6-methyl-9-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31,34-undecakis(oxidanylidene)-38,39,41,42-tetrathia-5,8,11,14,17,20,23,26,29,32,35-undecazabicyclo[19.18.4]tritetracontan-33-yl]propylamino]-azanyl-methylidene]azanium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(O)CCC1NC(=O)C3NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)CC(SSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(=O)N)Cc2[nH+]cnc2)CCCNC(=[NH2+])\N)C(=O)NC(C(=O)N)CC(C)C)CSSC3)C)CC(C)C)CCCNC(=[NH2+])/N
InChI InChI 1.03 InChI=1S/C59H98N24O17S4/c1-27(2)14-35(47(62)90)79-57(100)41-25-103-104-31-17-38(75-43(85)19-60)53(96)73-29(5)48(91)80-36(15-28(3)4)50(93)71-21-44(86)74-32(8-6-12-68-58(63)64)49(92)70-22-45(87)76-40(24-102-101-23-31)56(99)78-34(10-11-46(88)89)52(95)82-39(18-42(61)84)55(98)81-37(16-30-20-67-26-72-30)54(97)77-33(51(94)83-41)9-7-13-69-59(65)66/h20,26-29,31-41H,6-19,21-25,60H2,1-5H3,(H2,61,84)(H2,62,90)(H,67,72)(H,70,92)(H,71,93)(H,73,96)(H,74,86)(H,75,85)(H,76,87)(H,77,97)(H,78,99)(H,79,100)(H,80,91)(H,81,98)(H,82,95)(H,83,94)(H,88,89)(H4,63,64,68)(H4,65,66,69)/p+3/t29-,31?,32+,33+,34-,35?,36+,37+,38+,39+,40+,41-/m1/s1
InChIKey InChI 1.03 XITAQLFLYSJWLM-FCJKXXPPSA-Q
SMILES_CANONICAL CACTVS 3.385 CC(C)C[C@H](NC(=O)[C@@H]1CSS[C@@H]2CSSC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C2)NC(=O)CN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3c[nH]c[nH+]3)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1)C(N)=O
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)[CH]1CSS[CH]2CSSC[CH](NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](C2)NC(=O)CN)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CC(N)=O)C(=O)N[CH](Cc3c[nH]c[nH+]3)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N1)C(N)=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H]2CSSC[C@H](C[C@@H](C(=O)N1)NC(=O)CN)SSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCC(=O)O)CC(=O)N)Cc3c[nH]c[nH+]3)CCCNC(=[NH2+])N)C(=O)N[C@@H](CC(C)C)C(=O)N)CCCNC(=[NH2+])N)CC(C)C
SMILES OpenEye OEToolkits 1.7.6 CC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC2CSSCC(CC(C(=O)N1)NC(=O)CN)SSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCC(=O)O)CC(=O)N)Cc3c[nH]c[nH+]3)CCCNC(=[NH2+])N)C(=O)NC(CC(C)C)C(=O)N)CCCNC(=[NH2+])N)CC(C)C
Chemical Database Mapping
Database Reference ID
PubChem 117072077
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