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Summary Geometry Related PDB entries

OJT

Summary

Name:	(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
Formula:	C36 H36 Cl2 N4 O5 S
Formal charge:	0
Formula weight:	707.666 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C36H36Cl2N4O5S/c1-22-26(11-12-28(32(22)38)46-18-17-42-15-13-41(2)14-16-42)30-31-34(47-29(36(43)44)20-23-7-4-5-10-27(23)45-3)39-21-40-35(31)48-33(30)24-8-6-9-25(37)19-24/h4-12,19,21,29H,13-18,20H2,1-3H3,(H,43,44)/t29-/m1/s1
InChIKey	InChI	1.03	ZDIFLDSDDULOSG-GDLZYMKVSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1C[C@@H](Oc2ncnc3sc(c4cccc(Cl)c4)c(c5ccc(OCCN6CCN(C)CC6)c(Cl)c5C)c23)C(O)=O
SMILES	CACTVS	3.385	COc1ccccc1C[CH](Oc2ncnc3sc(c4cccc(Cl)c4)c(c5ccc(OCCN6CCN(C)CC6)c(Cl)c5C)c23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5cccc(c5)Cl)O[C@H](Cc6ccccc6OC)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5cccc(c5)Cl)OC(Cc6ccccc6OC)C(=O)O

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PDB entries from 2024-07-10

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