English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

U3Z

Summary

Name:	(3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
Formula:	C31 H30 Cl N O4
Formal charge:	0
Formula weight:	516.027 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C31H30ClNO4/c1-4-21-5-7-22(8-6-21)18-33-28(35)26-17-24(29(2,3)36)11-14-27(26)31(33,23-9-12-25(32)13-10-23)37-20-30(19-34)15-16-30/h1,5-14,17,34,36H,15-16,18-20H2,2-3H3/t31-/m1/s1
InChIKey	InChI	1.03	LTEBUYNLVXWZOS-WJOKGBTCSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5
SMILES	CACTVS	3.385	CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(c1ccc2c(c1)C(=O)N([C@]2(c3ccc(cc3)Cl)OCC4(CC4)CO)Cc5ccc(cc5)C#C)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(c1ccc2c(c1)C(=O)N(C2(c3ccc(cc3)Cl)OCC4(CC4)CO)Cc5ccc(cc5)C#C)O

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon