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Summary Geometry Related PDB entries

UJ4

Summary

Name:	N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C27 H31 N3 O4
Formal charge:	0
Formula weight:	461.553 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
OpenEye OEToolkits	2.0.7	~{N}-[4-[(1~{S})-1-methoxyethyl]phenyl]-~{N}-[(1~{R})-2-[(4-methoxy-2-methyl-phenyl)amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c1c(C)cc(cc1)OC)C(=O)C(c2cccnc2)N(c3ccc(cc3)C(OC)C)C(CC)=O
InChI	InChI	1.03	InChI=1S/C27H31N3O4/c1-6-25(31)30(22-11-9-20(10-12-22)19(3)33-4)26(21-8-7-15-28-17-21)27(32)29-24-14-13-23(34-5)16-18(24)2/h7-17,19,26H,6H2,1-5H3,(H,29,32)/t19-,26+/m0/s1
InChIKey	InChI	1.03	QDPHPMZTNKBBHJ-AFMDSPMNSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N([C@@H](C(=O)Nc1ccc(OC)cc1C)c2cccnc2)c3ccc(cc3)[C@H](C)OC
SMILES	CACTVS	3.385	CCC(=O)N([CH](C(=O)Nc1ccc(OC)cc1C)c2cccnc2)c3ccc(cc3)[CH](C)OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N(c1ccc(cc1)[C@H](C)OC)[C@H](c2cccnc2)C(=O)Nc3ccc(cc3C)OC
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N(c1ccc(cc1)C(C)OC)C(c2cccnc2)C(=O)Nc3ccc(cc3C)OC

218500

PDB entries from 2024-04-17

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