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Summary Geometry Related PDB entries

61Z

Summary

Name:	2-(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-isoindol-5-ol
Formula:	C20 H14 Cl N3 O S
Formal charge:	0
Formula weight:	379.863 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-isoindol-5-ol
OpenEye OEToolkits	2.0.7	2-(2-chloranyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)-1,3-dihydroisoindol-5-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc2CN(Cc2c1)c1nc(Cl)nc2scc(c12)c1ccccc1
InChI	InChI	1.03	InChI=1S/C20H14ClN3OS/c21-20-22-18(24-9-13-6-7-15(25)8-14(13)10-24)17-16(11-26-19(17)23-20)12-4-2-1-3-5-12/h1-8,11,25H,9-10H2
InChIKey	InChI	1.03	UEFPXXUPWRHSCV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc2CN(Cc2c1)c3nc(Cl)nc4scc(c5ccccc5)c34
SMILES	CACTVS	3.385	Oc1ccc2CN(Cc2c1)c3nc(Cl)nc4scc(c5ccccc5)c34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2csc3c2c(nc(n3)Cl)N4Cc5ccc(cc5C4)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2csc3c2c(nc(n3)Cl)N4Cc5ccc(cc5C4)O

222415

건을2024-07-10부터공개중

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