0B0

(3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one

Created:	2021-06-07
Last modified:	2022-05-18

Find Related PDB Entry
1 entries where 0B0 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	2
Bond Count	59
Aromatic Bond Count	16

2D diagram of 0B0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one
Systematic Name (OpenEye OEToolkits)	(3~{R})-3-phenylazanyl-1-[(3~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
Formula	C₂₂ H₂₆ N₆ O
Molecular Weight	390.481
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C(CCCN1C1CN(CCC1)c1ncnc2[NH]ccc21)Nc1ccccc1
SMILES	CACTVS	3.385	O=C1[CH](CCCN1[CH]2CCCN(C2)c3ncnc4[nH]ccc34)Nc5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)NC2CCCN(C2=O)C3CCCN(C3)c4c5cc[nH]c5ncn4
Canonical SMILES	CACTVS	3.385	O=C1[C@@H](CCCN1[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34)Nc5ccccc5
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N[C@@H]2CCCN(C2=O)[C@@H]3CCCN(C3)c4c5cc[nH]c5ncn4
InChI	InChI	1.03	InChI=1S/C22H26N6O/c29-22-19(26-16-6-2-1-3-7-16)9-5-13-28(22)17-8-4-12-27(14-17)21-18-10-11-23-20(18)24-15-25-21/h1-3,6-7,10-11,15,17,19,26H,4-5,8-9,12-14H2,(H,23,24,25)/t17-,19-/m1/s1
InChIKey	InChI	1.03	BYRYLAFNCJLOIQ-IEBWSBKVSA-N

Related Resource References

Resource Name	Reference
PubChem	163321740

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.