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Summary Geometry Related PDB entries

VP4

Summary

Name:	N-[4-chloro-3-(dimethylamino)phenyl]-N~2~-[3-(hydroxymethyl)quinolin-6-yl]-L-alaninamide
Formula:	C21 H23 Cl N4 O2
Formal charge:	0
Formula weight:	398.886 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(c1cc(ccc1Cl)NC(=O)C(C)Nc2ccc3c(c2)cc(cn3)CO)C
InChI	InChI	1.03	InChI=1S/C21H23ClN4O2/c1-13(21(28)25-17-4-6-18(22)20(10-17)26(2)3)24-16-5-7-19-15(9-16)8-14(12-27)11-23-19/h4-11,13,24,27H,12H2,1-3H3,(H,25,28)/t13-/m0/s1
InChIKey	InChI	1.03	DPOWTSNHUDZSRA-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Nc1ccc2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N(C)C
SMILES	CACTVS	3.385	C[CH](Nc1ccc2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](C(=O)Nc1ccc(c(c1)N(C)C)Cl)Nc2ccc3c(c2)cc(cn3)CO
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)Nc1ccc(c(c1)N(C)C)Cl)Nc2ccc3c(c2)cc(cn3)CO

247536

PDB entries from 2026-01-14

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