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Summary Geometry Related PDB entries

A1AUF

Summary

Name:	N-[4-chloro-3-(morpholin-4-yl)phenyl]-N~2~-[3-(hydroxymethyl)quinolin-6-yl]-L-alaninamide
Formula:	C23 H25 Cl N4 O3
Formal charge:	0
Formula weight:	440.923 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[4-chloro-3-(morpholin-4-yl)phenyl]-N~2~-[3-(hydroxymethyl)quinolin-6-yl]-L-alaninamide
OpenEye OEToolkits	2.0.7	(2~{S})-~{N}-(4-chloranyl-3-morpholin-4-yl-phenyl)-2-[[3-(hydroxymethyl)quinolin-6-yl]amino]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCc1cc2cc(ccc2nc1)NC(C)C(=O)Nc1cc(c(Cl)cc1)N1CCOCC1
InChI	InChI	1.06	InChI=1S/C23H25ClN4O3/c1-15(26-18-3-5-21-17(11-18)10-16(14-29)13-25-21)23(30)27-19-2-4-20(24)22(12-19)28-6-8-31-9-7-28/h2-5,10-13,15,26,29H,6-9,14H2,1H3,(H,27,30)/t15-/m0/s1
InChIKey	InChI	1.06	VDBAUTDBXIRAKX-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Nc1ccc2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N4CCOCC4
SMILES	CACTVS	3.385	C[CH](Nc1ccc2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N4CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](C(=O)Nc1ccc(c(c1)N2CCOCC2)Cl)Nc3ccc4c(c3)cc(cn4)CO
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)Nc1ccc(c(c1)N2CCOCC2)Cl)Nc3ccc4c(c3)cc(cn4)CO

226262

PDB entries from 2024-10-16

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