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Summary Geometry Related PDB entries

HRT

Summary

Name:	(4~{S})-4-(4-chlorophenyl)-5-[(1~{S})-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
Formula:	C28 H27 Cl2 N5 O3
Formal charge:	0
Formula weight:	552.452 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(4~{S})-4-(4-chlorophenyl)-5-[(1~{S})-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H27Cl2N5O3/c1-15(2)34-24-22(32-25(34)21-14-31-28(38-5)33-26(21)37-4)27(36)35(16(3)18-7-6-8-20(30)13-18)23(24)17-9-11-19(29)12-10-17/h6-16,23H,1-5H3/t16-,23-/m0/s1
InChIKey	InChI	1.03	PYBJKPRTJDONOS-HJPURHCSSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ncc(c(OC)n1)c2nc3C(=O)N([C@@H](C)c4cccc(Cl)c4)[C@@H](c5ccc(Cl)cc5)c3n2C(C)C
SMILES	CACTVS	3.385	COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](C)c4cccc(Cl)c4)[CH](c5ccc(Cl)cc5)c3n2C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H](c1cccc(c1)Cl)N2[C@H](c3c(nc(n3C(C)C)c4cnc(nc4OC)OC)C2=O)c5ccc(cc5)Cl
SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1c2c(nc1c3cnc(nc3OC)OC)C(=O)N(C2c4ccc(cc4)Cl)C(C)c5cccc(c5)Cl

222415

數據於2024-07-10公開中

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