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Summary Geometry Related PDB entries

A1LZC

Summary

Name:	7-[4-chloro-1-(tetrahydropyran-4-ylmethyl)imidazol-2-yl]-5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}furo[3,2-c]pyridin-4-one
Formula:	C24 H32 Cl N5 O5 S
Formal charge:	0
Formula weight:	538.059 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-[4-chloranyl-1-(oxan-4-ylmethyl)imidazol-2-yl]-5-methyl-2-[[(2~{R})-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H32ClN5O5S/c1-16-11-30(36(3,32)33)7-6-28(16)13-18-10-19-22(35-18)20(14-27(2)24(19)31)23-26-21(25)15-29(23)12-17-4-8-34-9-5-17/h10,14-17H,4-9,11-13H2,1-3H3/t16-/m1/s1
InChIKey	InChI	1.06	XJYBADUHHJIETJ-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(CCN1Cc2oc3c(c2)C(=O)N(C)C=C3c4nc(Cl)cn4CC5CCOCC5)[S](C)(=O)=O
SMILES	CACTVS	3.385	C[CH]1CN(CCN1Cc2oc3c(c2)C(=O)N(C)C=C3c4nc(Cl)cn4CC5CCOCC5)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1CN(CCN1Cc2cc3c(o2)C(=CN(C3=O)C)c4nc(cn4CC5CCOCC5)Cl)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1CN(CCN1Cc2cc3c(o2)C(=CN(C3=O)C)c4nc(cn4CC5CCOCC5)Cl)S(=O)(=O)C

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