PRD_002337

INHIBITOR ARC-1411

Created: 2021-06-06
Last modified:  2024-04-10

PRD_002337 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 7OOV.

Chemical Details

Formal Charge0
Atom Count223
Chiral Atom Count7
Bond Count225
Aromatic Bond Count10
Toggle HydrogenToggle Labels

Chemical Component Summary

NameINHIBITOR ARC-1411
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})-5-[[azaniumylidene(azanyl)methyl]amino]-1-azanyl-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]-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-4-[[9-oxidanylidene-9-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]nonanoyl]amino]pentyl]amino]-azanyl-methylidene]azanium
FormulaC61 H119 N34 O9
Molecular Weight1,472.82
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NC(=[NH2+])NCCC[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)CCCCCCCC(=O)N1CCN(CC1)c2ncnc3[nH]ccc23)C(N)=O
SMILESOpenEye OEToolkits2.0.7c1c[nH]c2c1c(ncn2)N3CCN(CC3)C(=O)CCCCCCCC(=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(CCCNC(=[NH2+])N)C(=O)N
Canonical SMILESCACTVS3.385 NC(=[NH2+])NCCC[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)CCCCCCCC(=O)N1CCN(CC1)c2ncnc3[nH]ccc23)C(N)=O
Canonical SMILESOpenEye OEToolkits2.0.7 c1c[nH]c2c1c(ncn2)N3CCN(CC3)C(=O)CCCCCCCC(=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](CCCNC(=[NH2+])N)C(=O)N
InChIInChI1.06 InChI=1S/C61H112N34O9/c62-46(98)37(13-6-23-78-55(63)64)88-50(100)39(15-8-25-80-57(67)68)90-52(102)41(17-10-27-82-59(71)72)92-54(104)43(19-12-29-84-61(75)76)93-53(103)42(18-11-28-83-60(73)74)91-51(101)40(16-9-26-81-58(69)70)89-49(99)38(14-7-24-79-56(65)66)87-44(96)20-4-2-1-3-5-21-45(97)94-31-33-95(34-32-94)48-36-22-30-77-47(36)85-35-86-48/h22,30,35,37-43H,1-21,23-29,31-34H2,(H2,62,98)(H,87,96)(H,88,100)(H,89,99)(H,90,102)(H,91,101)(H,92,104)(H,93,103)(H4,63,64,78)(H4,65,66,79)(H4,67,68,80)(H4,69,70,81)(H4,71,72,82)(H4,73,74,83)(H4,75,76,84)(H,77,85,86)/p+7/t37-,38-,39-,40-,41-,42-,43-/m1/s1
InChIKeyInChI1.06 SSDHZXINAGNUJJ-UMZPFTBHSA-U