English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

FNT

Summary

Name:	(2S)-2-{[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]amino}propanoic acid
Formula:	C13 H11 Cl N2 O4
Formal charge:	0
Formula weight:	294.69 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-{[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]amino}propanoate
OpenEye OEToolkits	1.7.6	(2S)-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-]C(=O)C(NC(=O)c1nc(Cl)c2c(c1O)cccc2)C
InChI	InChI	1.03	InChI=1S/C13H11ClN2O4/c1-6(13(19)20)15-12(18)9-10(17)7-4-2-3-5-8(7)11(14)16-9/h2-6,17H,1H3,(H,15,18)(H,19,20)/p-1/t6-/m0/s1
InChIKey	InChI	1.03	QJWFWOUODUTVCE-LURJTMIESA-M
SMILES_CANONICAL	CACTVS	3.370	C[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(O)=O
SMILES	CACTVS	3.370	C[CH](NC(=O)c1nc(Cl)c2ccccc2c1O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H](C(=O)O)NC(=O)c1c(c2ccccc2c(n1)Cl)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C(=O)O)NC(=O)c1c(c2ccccc2c(n1)Cl)O

218500

PDB entries from 2024-04-17

PDB statistics

PDBj update info

Contact PDBj

numon