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Summary Geometry Related PDB entries

QJ9

Summary

Name:	1-{(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl}-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one
Formula:	C26 H25 N5 O2
Formal charge:	0
Formula weight:	439.509 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl}-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one
OpenEye OEToolkits	1.7.0	1-[(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-3-ethyl-benzimidazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2N(c1ccccc1N2C6CCCN(c3nccc(n3)c5oc4ccccc4c5)C6)CC
SMILES_CANONICAL	CACTVS	3.370	CCN1C(=O)N([C@H]2CCCN(C2)c3nccc(n3)c4oc5ccccc5c4)c6ccccc16
SMILES	CACTVS	3.370	CCN1C(=O)N([CH]2CCCN(C2)c3nccc(n3)c4oc5ccccc5c4)c6ccccc16
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCN1c2ccccc2N(C1=O)[C@H]3CCCN(C3)c4nccc(n4)c5cc6ccccc6o5
SMILES	OpenEye OEToolkits	1.7.0	CCN1c2ccccc2N(C1=O)C3CCCN(C3)c4nccc(n4)c5cc6ccccc6o5
InChI	InChI	1.03	InChI=1S/C26H25N5O2/c1-2-30-21-10-4-5-11-22(21)31(26(30)32)19-9-7-15-29(17-19)25-27-14-13-20(28-25)24-16-18-8-3-6-12-23(18)33-24/h3-6,8,10-14,16,19H,2,7,9,15,17H2,1H3/t19-/m0/s1
InChIKey	InChI	1.03	NXTBLPPTZRPJCA-IBGZPJMESA-N

223532

PDB entries from 2024-08-07

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