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Summary Geometry Related PDB entries

6KC

Summary

Name:	N-[5-(4-methylpiperazine-1-carbonyl)[1,1'-biphenyl]-2-yl]-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
Formula:	C25 H23 N5 O3 S
Formal charge:	0
Formula weight:	473.547 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[5-(4-methylpiperazine-1-carbonyl)[1,1'-biphenyl]-2-yl]-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
OpenEye OEToolkits	2.0.4	~{N}-[4-(4-methylpiperazin-1-yl)carbonyl-2-phenyl-phenyl]-4-oxidanylidene-3~{H}-thieno[3,2-d]pyrimidine-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c15c(scc1C(=O)Nc2ccc(cc2c3ccccc3)C(N4CCN(C)CC4)=O)C(=O)NC=N5
InChI	InChI	1.03	InChI=1S/C25H23N5O3S/c1-29-9-11-30(12-10-29)25(33)17-7-8-20(18(13-17)16-5-3-2-4-6-16)28-23(31)19-14-34-22-21(19)26-15-27-24(22)32/h2-8,13-15H,9-12H2,1H3,(H,28,31)(H,26,27,32)
InChIKey	InChI	1.03	USMAPSJMQVFIAW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)C(=O)c2ccc(NC(=O)c3csc4C(=O)NC=Nc34)c(c2)c5ccccc5
SMILES	CACTVS	3.385	CN1CCN(CC1)C(=O)c2ccc(NC(=O)c3csc4C(=O)NC=Nc34)c(c2)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CN1CCN(CC1)C(=O)c2ccc(c(c2)c3ccccc3)NC(=O)c4csc5c4N=CNC5=O
SMILES	OpenEye OEToolkits	2.0.4	CN1CCN(CC1)C(=O)c2ccc(c(c2)c3ccccc3)NC(=O)c4csc5c4N=CNC5=O

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건을2024-10-09부터공개중

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