Chemical Components in the PDB

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729 : Summary

Code

729

One-letter code

X

Molecule name

N-[3-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
OpenEye OEToolkits 2.0.4 ~{N}-[3-[4-[(5-~{tert}-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-methyl-phenyl]-1~{H}-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

Formula

C31 H38 N8 O3

Formal charge

0

Molecular weight

570.685 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(c(cc(c3nnc(NC(c2ccc(CN1CCN(CC1)C)cc2)=O)c3)cc4)C)NC(Nc5noc(c5)C(C)(C)C)=O
SMILES CACTVS 3.385 CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(NC(=O)Nc5cc(on5)C(C)(C)C)c(C)c4
SMILES OpenEye OEToolkits 2.0.4 Cc1cc(ccc1NC(=O)Nc2cc(on2)C(C)(C)C)c3cc([nH]n3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(NC(=O)Nc5cc(on5)C(C)(C)C)c(C)c4
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1cc(ccc1NC(=O)Nc2cc(on2)C(C)(C)C)c3cc([nH]n3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

IUPAC InChI

InChI=1S/C31H38N8O3/c1-20-16-23(10-11-24(20)32-30(41)34-28-18-26(42-37-28)31(2,3)4)25-17-27(36-35-25)33-29(40)22-8-6-21(7-9-22)19-39-14-12-38(5)13-15-39/h6-11,16-18H,12-15,19H2,1-5H3,(H2,32,34,37,41)(H2,33,35,36,40)

IUPAC InChI key

AEOFEGDYORZHFE-UHFFFAOYSA-N
729

wwPDB Information

Atom count

80 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-24

Last modified at

2016-05-13

Status

Released

Obsoleted

Not Assigned