Chemical Components in the PDB

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0RF : Summary

Code

0RF

One-letter code

X

Molecule name

(2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-(propan-2-ylamino)propan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-(propan-2-ylamino)propan-1-one
OpenEye OEToolkits 1.7.6 (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-5-methyl-7-oxidanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

Formula

C24 H32 Cl N5 O2

Formal charge

0

Molecular weight

457.996 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N3CCN(c1ncnc2c1C(C)CC2O)CC3)C(c4ccc(Cl)cc4)CNC(C)C
SMILES CACTVS 3.370 CC(C)NC[CH](C(=O)N1CCN(CC1)c2ncnc3[CH](O)C[CH](C)c23)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 1.7.6 CC1CC(c2c1c(ncn2)N3CCN(CC3)C(=O)C(CNC(C)C)c4ccc(cc4)Cl)O
Canonical SMILES CACTVS 3.370 CC(C)NC[C@@H](C(=O)N1CCN(CC1)c2ncnc3[C@H](O)C[C@@H](C)c23)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1C[C@H](c2c1c(ncn2)N3CCN(CC3)C(=O)[C@H](CNC(C)C)c4ccc(cc4)Cl)O

IUPAC InChI

InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1

IUPAC InChI key

GRZXWCHAXNAUHY-NSISKUIASA-N
0RF

wwPDB Information

Atom count

64 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-02

Last modified at

2012-05-18

Status

Released

Obsoleted

Not Assigned