Chemical Components in the PDB

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IBI : Summary

Code

IBI

One-letter code

X

Molecule name

N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide

Synonyms

Volasertib

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide
OpenEye OEToolkits 1.5.0 N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxy-benzamide

Formula

C34 H50 N8 O3

Formal charge

0

Molecular weight

618.813 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C6N(c1c(nc(nc1)Nc2ccc(cc2OC)C(=O)NC5CCC(N3CCN(CC3)CC4CC4)CC5)N(C(C)C)C6CC)C
SMILES CACTVS 3.341 CC[CH]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)N[CH]4CC[CH](CC4)N5CCN(CC5)CC6CC6)ncc2N(C)C1=O
SMILES OpenEye OEToolkits 1.5.0 CCC1C(=O)N(c2cnc(nc2N1C(C)C)Nc3ccc(cc3OC)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)C
Canonical SMILES CACTVS 3.341 CC[C@H]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)N[C@H]4CC[C@@H](CC4)N5CCN(CC5)CC6CC6)ncc2N(C)C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@@H]1C(=O)N(c2cnc(nc2N1C(C)C)Nc3ccc(cc3OC)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)C

IUPAC InChI

InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25-,26-,28-/m1/s1

IUPAC InChI key

SXNJFOWDRLKDSF-STROYTFGSA-N
IBI

wwPDB Information

Atom count

95 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-25

Last modified at

2018-03-29

Status

Released

Obsoleted

Not Assigned