Chemical Components in the PDB

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L2G : Summary

Code

L2G

One-letter code

X

Molecule name

N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-4-AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(4-{1-[trans-4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide
OpenEye OEToolkits 1.5.0 N-[4-[4-amino-1-[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]pyrazolo[4,5-e]pyrimidin-3-yl]-2-methoxy-phenyl]-1-methyl-indole-2-carboxamide

Formula

C34 H39 N9 O3

Formal charge

0

Molecular weight

621.732 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c2cc1ccccc1n2C)Nc3ccc(cc3OC)c5nn(c4ncnc(N)c45)C7CCC(N6CCN(C(=O)C)CC6)CC7
SMILES CACTVS 3.341 COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn([CH]5CC[CH](CC5)N6CCN(CC6)C(C)=O)c7ncnc(N)c47
SMILES OpenEye OEToolkits 1.5.0 CC(=O)N1CCN(CC1)C2CCC(CC2)n3c4c(c(n3)c5ccc(c(c5)OC)NC(=O)c6cc7ccccc7n6C)c(ncn4)N
Canonical SMILES CACTVS 3.341 COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn([C@H]5CC[C@@H](CC5)N6CCN(CC6)C(C)=O)c7ncnc(N)c47
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N1CCN(CC1)C2CCC(CC2)n3c4c(c(n3)c5ccc(c(c5)OC)NC(=O)c6cc7ccccc7n6C)c(ncn4)N

IUPAC InChI

InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-

IUPAC InChI key

ZMNWFTYYYCSSTF-SOAUALDESA-N
L2G

wwPDB Information

Atom count

85 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned