Chemical Components in the PDB

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6ID : Summary

Code

6ID

One-letter code

X

Molecule name

~{N}-[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-azanyl-5-[[$l^{1}-azanyl($l^{2}-azanylidene)methyl]-$l^{2}-azanyl]-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]-9-oxidanylidene-9-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]nonanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-azanyl-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]-9-oxidanylidene-9-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]nonanamide

Formula

C61 H112 N34 O9

Formal charge

0

Molecular weight

1465.764 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)NCCC[CH](NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](CCCNC(N)=N)NC(=O)CCCCCCCC(=O)N1CCN(CC1)c2ncnc3[nH]ccc23)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3CCN(CC3)C(=O)CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)CCCCCCCC(=O)N1CCN(CC1)c2ncnc3[nH]ccc23)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\N)/NCCC[C@H](C(=O)N[C@H](CCCN/C(=N/[H])/N)C(=O)N[C@H](CCCN/C(=N\[H])/N)C(=O)N[C@H](CCCN/C(=N\[H])/N)C(=O)N[C@H](CCCN/C(=N/[H])/N)C(=O)N[C@H](CCCN/C(=N/[H])/N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N)NC(=O)CCCCCCCC(=O)N1CCN(CC1)c2c3cc[nH]c3ncn2

IUPAC InChI

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)/t37-,38-,39-,40-,41-,42-,43-/m1/s1

IUPAC InChI key

SSDHZXINAGNUJJ-UMZPFTBHSA-N
6ID

wwPDB Information

Atom count

216 (104 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-27

Last modified at

2021-07-30

Status

Released

Obsoleted

Not Assigned