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Summary Geometry Related PDB entries

A1BEG

Summary

Name:	2-methyl-5-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide
Formula:	C30 H34 N6 O
Formal charge:	0
Formula weight:	494.631 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-methyl-5-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide
OpenEye OEToolkits	3.1.0.0	2-methyl-5-[(1~{R},5~{S})-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-~{N}-[(1~{R})-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cn1cc(cn1)c1nc2ccccc2c(c1)C(C)NC(=O)c1cc(ccc1C)N1CC2CCC(C1)N2C
InChI	InChI	1.06	InChI=1S/C30H34N6O/c1-19-9-10-22(36-17-23-11-12-24(18-36)35(23)4)13-26(19)30(37)32-20(2)27-14-29(21-15-31-34(3)16-21)33-28-8-6-5-7-25(27)28/h5-10,13-16,20,23-24H,11-12,17-18H2,1-4H3,(H,32,37)
InChIKey	InChI	1.06	WOYUEECHXFGKHF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](NC(=O)c1cc(ccc1C)N2C[C@H]3CC[C@@H](C2)N3C)c4cc(nc5ccccc45)c6cnn(C)c6
SMILES	CACTVS	3.385	C[CH](NC(=O)c1cc(ccc1C)N2C[CH]3CC[CH](C2)N3C)c4cc(nc5ccccc45)c6cnn(C)c6
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5C[C@H]6CC[C@@H](C5)N6C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5CC6CCC(C5)N6C

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PDB entries from 2026-03-18

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