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Summary Geometry Related PDB entries

A7Y

Summary

Name:	N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
Formula:	C29 H28 Cl N3 O2
Formal charge:	0
Formula weight:	486.005 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
OpenEye OEToolkits	2.0.6	~{N}-[(3~{R})-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)-~{N}-methyl-quinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5(ccc(CN1CC(CC1)N(C)C(c4c2ccccc2nc(c3cc(ccc3)OC)c4)=O)cc5)Cl
InChI	InChI	1.03	InChI=1S/C29H28ClN3O2/c1-32(23-14-15-33(19-23)18-20-10-12-22(30)13-11-20)29(34)26-17-28(21-6-5-7-24(16-21)35-2)31-27-9-4-3-8-25(26)27/h3-13,16-17,23H,14-15,18-19H2,1-2H3/t23-/m1/s1
InChIKey	InChI	1.03	UPCGOPZWVBKZPL-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(c1)c2cc(C(=O)N(C)[C@@H]3CCN(C3)Cc4ccc(Cl)cc4)c5ccccc5n2
SMILES	CACTVS	3.385	COc1cccc(c1)c2cc(C(=O)N(C)[CH]3CCN(C3)Cc4ccc(Cl)cc4)c5ccccc5n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN([C@@H]1CCN(C1)Cc2ccc(cc2)Cl)C(=O)c3cc(nc4c3cccc4)c5cccc(c5)OC
SMILES	OpenEye OEToolkits	2.0.6	CN(C1CCN(C1)Cc2ccc(cc2)Cl)C(=O)c3cc(nc4c3cccc4)c5cccc(c5)OC

222415

数据于2024-07-10公开中

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