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Summary Geometry Related PDB entries

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Summary

Name:	6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile
Formula:	C29 H27 Cl F N3 O4
Formal charge:	0
Formula weight:	535.994 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C29H27ClFN3O4/c1-27(2,37)20-11-23-25(24(31)12-20)29(19-4-6-21(30)7-5-19,38-17-28(16-35)9-10-28)34(26(23)36)15-22-8-3-18(13-32)14-33-22/h3-8,11-12,14,35,37H,9-10,15-17H2,1-2H3/t29-/m1/s1
InChIKey	InChI	1.03	GDVBWGYVVZIZIR-GDLZYMKVSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(cn3)C#N)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5
SMILES	CACTVS	3.385	CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(cn3)C#N)[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(c1cc2c(c(c1)F)[C@@](N(C2=O)Cc3ccc(cn3)C#N)(c4ccc(cc4)Cl)OCC5(CC5)CO)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(c1cc2c(c(c1)F)C(N(C2=O)Cc3ccc(cn3)C#N)(c4ccc(cc4)Cl)OCC5(CC5)CO)O

222415

數據於2024-07-10公開中

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