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TOO : Summary

Code

TOO

One-letter code

X

Molecule name

(4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-4-(2-{2-[4-(4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobutyl)piperazin-1-yl]ethoxy}acetamido)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide
OpenEye OEToolkits 2.0.7 (2~{S},4~{S})-4-[2-[2-[4-[4-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxidanylidene-butyl]piperazin-1-yl]ethoxy]ethanoylamino]-1-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]ethanoyl]-~{N}-[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

Formula

C61 H81 N13 O7

Formal charge

0

Molecular weight

1108.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CCCC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1
SMILES CACTVS 3.385 CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH](C[CH]2C(=O)N[CH]3CCCc4ccccc34)NC(=O)COCCN5CCN(CCCC(=O)N6CCC[CH](C6)n7nc(c8ccc(Oc9ccccc9)cc8)c%10c(N)ncnc7%10)CC5
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)NC(C1CCCCC1)C(=O)N2CC(CC2C(=O)NC3CCCc4c3cccc4)NC(=O)COCCN5CCN(CC5)CCCC(=O)N6CCCC(C6)n7c8c(c(n7)c9ccc(cc9)Oc1ccccc1)c(ncn8)N)NC
Canonical SMILES CACTVS 3.385 CN[C@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H]3CCCc4ccccc34)NC(=O)COCCN5CCN(CCCC(=O)N6CCC[C@H](C6)n7nc(c8ccc(Oc9ccccc9)cc8)c%10c(N)ncnc7%10)CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@@H]3CCCc4c3cccc4)NC(=O)COCCN5CCN(CC5)CCCC(=O)N6CCC[C@H](C6)n7c8c(c(n7)c9ccc(cc9)Oc1ccccc1)c(ncn8)N)NC

IUPAC InChI

InChI=1S/C61H81N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,14,19-21,24-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-13,15-18,22-23,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/t41-,45-,46-,50-,51+,56+/m1/s1

IUPAC InChI key

MKXQZCQDUWOBHO-HQIJTTTJSA-N
TOO

wwPDB Information

Atom count

162 (81 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-27

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned