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Summary Geometry Related PDB entries

A1ERI

Summary

Name:	5-azanyl-2-[(2~{S})-1-[(2~{S},4~{R})-2,6-dimethyl-4-phenylazanyl-3,4-dihydro-2~{H}-quinolin-1-yl]-1-oxidanylidene-propan-2-yl]isoindole-1,3-dione
Formula:	C28 H28 N4 O3
Formal charge:	0
Formula weight:	468.547 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-azanyl-2-[(2~{S})-1-[(2~{S},4~{R})-2,6-dimethyl-4-phenylazanyl-3,4-dihydro-2~{H}-quinolin-1-yl]-1-oxidanylidene-propan-2-yl]isoindole-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H28N4O3/c1-16-9-12-25-23(13-16)24(30-20-7-5-4-6-8-20)14-17(2)31(25)26(33)18(3)32-27(34)21-11-10-19(29)15-22(21)28(32)35/h4-13,15,17-18,24,30H,14,29H2,1-3H3/t17-,18-,24+/m0/s1
InChIKey	InChI	1.06	WDNFAZQOMQWJLW-LLJLJFOGSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1C[C@@H](Nc2ccccc2)c3cc(C)ccc3N1C(=O)[C@H](C)N4C(=O)c5ccc(N)cc5C4=O
SMILES	CACTVS	3.385	C[CH]1C[CH](Nc2ccccc2)c3cc(C)ccc3N1C(=O)[CH](C)N4C(=O)c5ccc(N)cc5C4=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)[C@@H](C[C@@H](N2C(=O)[C@H](C)N3C(=O)c4ccc(cc4C3=O)N)C)Nc5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)C(CC(N2C(=O)C(C)N3C(=O)c4ccc(cc4C3=O)N)C)Nc5ccccc5

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PDB entries from 2026-06-17

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