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Summary Geometry Related PDB entries

7RV

Summary

Name:	N-{[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl}-2-(phenylsulfanyl)pyridine-3-carboxamide
Synonyms:	antagonist JNJ47965567
Formula:	C28 H32 N4 O2 S
Formal charge:	0
Formula weight:	488.644 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl}-2-(phenylsulfanyl)pyridine-3-carboxamide
OpenEye OEToolkits	2.0.6	~{N}-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanyl-pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1COCCC1(CNC(=O)c2cccnc2Sc3ccccc3)N4CCN(CC4)c5ccccc5
InChI	InChI	1.03	InChI=1S/C28H32N4O2S/c33-26(25-12-7-15-29-27(25)35-24-10-5-2-6-11-24)30-22-28(13-20-34-21-14-28)32-18-16-31(17-19-32)23-8-3-1-4-9-23/h1-12,15H,13-14,16-22H2,(H,30,33)
InChIKey	InChI	1.03	XREFXUCWSYMIOG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCC1(CCOCC1)N2CCN(CC2)c3ccccc3)c4cccnc4Sc5ccccc5
SMILES	CACTVS	3.385	O=C(NCC1(CCOCC1)N2CCN(CC2)c3ccccc3)c4cccnc4Sc5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)N2CCN(CC2)C3(CCOCC3)CNC(=O)c4cccnc4Sc5ccccc5
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)N2CCN(CC2)C3(CCOCC3)CNC(=O)c4cccnc4Sc5ccccc5

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건을2024-07-17부터공개중

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