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Summary Geometry Related PDB entries

6ZT

Summary

Name:	(4~{S})-5-[5-chloranyl-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloranyl-2-methyl-phenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one
Formula:	C32 H34 Cl2 N4 O3
Formal charge:	0
Formula weight:	593.543 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	(4~{S})-5-[5-chloranyl-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloranyl-2-methyl-phenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C32H34Cl2N4O3/c1-19(2)30-28-29(35-38(30)24-9-7-8-10-26(24)40-6)32(39)37(31(28)23-13-11-21(33)17-20(23)3)25-18-22(34)12-14-27(25)41-16-15-36(4)5/h7-14,17-19,31H,15-16H2,1-6H3/t31-/m0/s1
InChIKey	InChI	1.03	YBMQYNARIZUNIO-HKBQPEDESA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1n2nc3C(=O)N([C@@H](c4ccc(Cl)cc4C)c3c2C(C)C)c5cc(Cl)ccc5OCCN(C)C
SMILES	CACTVS	3.385	COc1ccccc1n2nc3C(=O)N([CH](c4ccc(Cl)cc4C)c3c2C(C)C)c5cc(Cl)ccc5OCCN(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	Cc1cc(ccc1[C@H]2c3c(nn(c3C(C)C)c4ccccc4OC)C(=O)N2c5cc(ccc5OCCN(C)C)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.5	Cc1cc(ccc1C2c3c(nn(c3C(C)C)c4ccccc4OC)C(=O)N2c5cc(ccc5OCCN(C)C)Cl)Cl

222415

數據於2024-07-10公開中

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