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Summary Geometry Related PDB entries

V58

Summary

Name:	phenyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-phenyl]amino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
Formula:	C33 H34 N6 O3
Formal charge:	0
Formula weight:	562.661 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	phenyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-phenyl]amino]-4-(1~{H}-indol-3-yl)pyrimidine-5-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C33H34N6O3/c1-38(2)22-15-17-39(18-16-22)23-13-14-29(30(19-23)41-3)36-33-35-21-27(32(40)42-24-9-5-4-6-10-24)31(37-33)26-20-34-28-12-8-7-11-25(26)28/h4-14,19-22,34H,15-18H2,1-3H3,(H,35,36,37)
InChIKey	InChI	1.03	PTQTXSUYGYJJKM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(ccc1Nc2ncc(C(=O)Oc3ccccc3)c(n2)c4c[nH]c5ccccc45)N6CCC(CC6)N(C)C
SMILES	CACTVS	3.385	COc1cc(ccc1Nc2ncc(C(=O)Oc3ccccc3)c(n2)c4c[nH]c5ccccc45)N6CCC(CC6)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)C1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)C(=O)Oc6ccccc6
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)C(=O)Oc6ccccc6

227344

数据于2024-11-13公开中

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