Structural Complex
Chemical ID: PRD_001039
IUPAC Name: BICYCLIC PEPTIDE INHIBITOR UK504
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C55 H94 N23 O16 S4
Molecular weight: 1461.739
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 N~2~-{[(1S,4S,9R,12S,15R,18S,21S,24S,30S,36S)-4-amino-12,30-bis(3-{[amino(iminio)methyl]amino}propyl)-18-(2-amino-2-oxoethyl)-21-(2-carboxyethyl)-15-(1H-imidazol-3-ium-4-ylmethyl)-36-(2-methylpropyl)-3,11,14,17,20,23,26,29,32,35,38-undecaoxo-6,7,40,41-tetrathia-2,10,13,16,19,22,25,28,31,34,37-undecaazabicyclo[22.14.4]dotetracont-9-yl]carbonyl}-L-leucinamide
OpenEye OEToolkits 1.7.6 [[3-[(1R,4S,7S,10S,13S,16R,21R,24R,27S,33S)-13-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-21-azanyl-16-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-7-(2-azanyl-2-oxidanylidene-ethyl)-4-(3-hydroxy-3-oxopropyl)-10-(1H-imidazol-3-ium-4-ylmethyl)-27-(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37-undecakis(oxidanylidene)-18,19,40,41-tetrathia-3,6,9,12,15,23,26,29,32,35,38-undecazabicyclo[22.14.4]dotetracontan-33-yl]propylamino]-azanyl-methylidene]azanium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(N)C(NC(=O)C1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(N)CSSC1)CSSC2)CC(C)C)CCCNC(=[NH2+])/N)CCC(=O)O)CC(=O)N)Cc3[nH+]cnc3)CCCNC(=[NH2+])/N)CC(C)C
InChI InChI 1.03 InChI=1S/C55H91N23O16S4/c1-25(2)13-32(43(58)84)73-52(93)38-23-96-95-20-28(56)44(85)77-37-22-98-97-21-36(70-41(81)19-66-45(86)29(7-5-11-64-54(59)60)69-40(80)18-67-46(87)33(14-26(3)4)74-53(37)94)51(92)72-31(9-10-42(82)83)48(89)76-35(16-39(57)79)50(91)75-34(15-27-17-63-24-68-27)49(90)71-30(47(88)78-38)8-6-12-65-55(61)62/h17,24-26,28-38H,5-16,18-23,56H2,1-4H3,(H2,57,79)(H2,58,84)(H,63,68)(H,66,86)(H,67,87)(H,69,80)(H,70,81)(H,71,90)(H,72,92)(H,73,93)(H,74,94)(H,75,91)(H,76,89)(H,77,85)(H,78,88)(H,82,83)(H4,59,60,64)(H4,61,62,65)/p+3/t28-,29-,30-,31-,32+,33-,34+,35-,36?,37+,38-/m0/s1
InChIKey InChI 1.03 HZEOYUIXVDFBTI-PSOZQWSXSA-Q
SMILES_CANONICAL CACTVS 3.370 CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@H]2CSSC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CC(C)C)NC2=O)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 3.370 CC(C)C[CH](NC(=O)[CH]1CSSC[CH](N)C(=O)N[CH]2CSSC[CH](NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CC(C)C)NC2=O)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 CC(C)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H]2CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CSSC[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)N)CCCNC(=[NH2+])N
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC2CSSCC(C(=O)N1)NC(=O)C(CSSCC(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)N)CCCNC(=[NH2+])N
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