Chemical Components in the PDB

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0BH : Summary

Code

0BH

One-letter code

X

Molecule name

N-[[(3R)-1-[6-(1-benzothiophen-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[[(3~{R})-1-[6-(1-benzothiophen-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-4-[[(3~{S})-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide

Formula

C36 H44 N6 O3 S

Formal charge

0

Molecular weight

640.838 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)[CH]1N(Cc2ccc(c(O)c2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5cccc6sccc56)ncn4)CC17CCC7
SMILES OpenEye OEToolkits 2.0.7 CC(C)C1C2(CCC2)CN1Cc3ccc(c(c3)O)C(=O)NCC4(CCCN(C4)c5cc(ncn5)NCc6cccc7c6ccs7)O
Canonical SMILES CACTVS 3.385 CC(C)[C@@H]1N(Cc2ccc(c(O)c2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5cccc6sccc56)ncn4)CC17CCC7
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@H]1C2(CCC2)CN1Cc3ccc(c(c3)O)C(=O)NC[C@@]4(CCCN(C4)c5cc(ncn5)NCc6cccc7c6ccs7)O

IUPAC InChI

InChI=1S/C36H44N6O3S/c1-24(2)33-35(11-4-12-35)21-42(33)19-25-8-9-28(29(43)16-25)34(44)38-20-36(45)13-5-14-41(22-36)32-17-31(39-23-40-32)37-18-26-6-3-7-30-27(26)10-15-46-30/h3,6-10,15-17,23-24,33,43,45H,4-5,11-14,18-22H2,1-2H3,(H,38,44)(H,37,39,40)/t33-,36+/m0/s1

IUPAC InChI key

FQPKMDSGULSMPX-MSEJLTFDSA-N
0BH

wwPDB Information

Atom count

90 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-03

Last modified at

2021-10-15

Status

Released

Obsoleted

Not Assigned