Chemical Components in the PDB

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627 : Summary

Code

627

One-letter code

X

Molecule name

N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE

Synonyms

Danusertib
PHA-739358

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(3E)-5-[(2R)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3(5H)-ylidene]-4-(4-methylpiperazin-1-yl)benzamide
OpenEye OEToolkits 1.7.6 N-[5-[(2R)-2-methoxy-2-phenyl-ethanoyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

Formula

C26 H30 N6 O3

Formal charge

0

Molecular weight

474.555 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(n4cc3c(N=N/C3=N/C(=O)c1ccc(cc1)N2CCN(C)CC2)c4)C(OC)c5ccccc5
SMILES CACTVS 3.385 CO[CH](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5
SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C(=O)C(c5ccccc5)OC
Canonical SMILES CACTVS 3.385 CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C(=O)[C@@H](c5ccccc5)OC

IUPAC InChI

InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1

IUPAC InChI key

XKFTZKGMDDZMJI-HSZRJFAPSA-N
627

wwPDB Information

Atom count

65 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-09-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned