PRD_002346

Inhibitor ARC-3126

Created: 2021-07-12
Last modified:  2023-06-11

PRD_002346 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 7OOX.

Chemical Details

Formal Charge0
Atom Count208
Chiral Atom Count7
Bond Count210
Aromatic Bond Count10
Toggle HydrogenToggle Labels

Chemical Component Summary

NameInhibitor ARC-3126
Systematic Name (OpenEye OEToolkits)[[[(4~{R})-5-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{R})-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-4-[6-[(11-bromanyl-6-oxidanylidene-8-thia-3,5,13-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4-yl)methylamino]hexanoylamino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium
FormulaC58 H108 Br N31 O9 S
Molecular Weight1,495.649
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NCCCC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CCCCCNCC1=Nc2c(sc3cc(Br)cnc23)C(=O)N1)C(N)=O
SMILESOpenEye OEToolkits2.0.7c1c(cnc2c1sc3c2N=C(NC3=O)CNCCCCCC(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCCN)C(=O)N)Br
Canonical SMILESCACTVS3.385 NCCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)CCCCCNCC1=Nc2c(sc3cc(Br)cnc23)C(=O)N1)C(N)=O
Canonical SMILESOpenEye OEToolkits2.0.7 c1c(cnc2c1sc3c2N=C(NC3=O)CNCCCCCC(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCCN)C(=O)N)Br
InChIInChI1.06 InChI=1S/C58H102BrN31O9S/c59-31-28-39-42(81-29-31)43-44(100-39)52(99)90-40(89-43)30-74-21-5-1-2-19-41(91)82-33(13-6-22-75-53(62)63)46(93)84-35(15-8-24-77-55(66)67)48(95)86-37(17-10-26-79-57(70)71)50(97)88-38(18-11-27-80-58(72)73)51(98)87-36(16-9-25-78-56(68)69)49(96)85-34(14-7-23-76-54(64)65)47(94)83-32(45(61)92)12-3-4-20-60/h28-29,32-38,74H,1-27,30,60H2,(H2,61,92)(H,82,91)(H,83,94)(H,84,93)(H,85,96)(H,86,95)(H,87,98)(H,88,97)(H4,62,63,75)(H4,64,65,76)(H4,66,67,77)(H4,68,69,78)(H4,70,71,79)(H4,72,73,80)(H,89,90,99)/p+6/t32-,33-,34-,35-,36-,37-,38-/m1/s1
InChIKeyInChI1.06 XRNJPZKKCSUFJX-SLIGPNIJSA-T