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

VOP

Summary

Name:	[6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)-1H-indazol-1-yl]acetic acid
Formula:	C23 H19 F N6 O3
Formal charge:	0
Formula weight:	446.434 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)-1H-indazol-1-yl]acetic acid
OpenEye OEToolkits	2.0.7	2-[6-[(1~{S})-1-(2-azanyl-6-fluoranyl-quinolin-3-yl)oxyethyl]-5-pyrazol-1-yl-indazol-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c(cc2cnn(c12)CC(O)=O)n3nccc3)C(C)Oc4c(nc5c(c4)cc(cc5)F)N
InChI	InChI	1.03	InChI=1S/C23H19FN6O3/c1-13(33-21-9-14-7-16(24)3-4-18(14)28-23(21)25)17-10-19-15(11-27-30(19)12-22(31)32)8-20(17)29-6-2-5-26-29/h2-11,13H,12H2,1H3,(H2,25,28)(H,31,32)/t13-/m0/s1
InChIKey	InChI	1.03	WCNGWEDHZJYDQQ-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Oc1cc2cc(F)ccc2nc1N)c3cc4n(CC(O)=O)ncc4cc3n5cccn5
SMILES	CACTVS	3.385	C[CH](Oc1cc2cc(F)ccc2nc1N)c3cc4n(CC(O)=O)ncc4cc3n5cccn5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1cc2c(cc1n3cccn3)cnn2CC(=O)O)Oc4cc5cc(ccc5nc4N)F
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cc2c(cc1n3cccn3)cnn2CC(=O)O)Oc4cc5cc(ccc5nc4N)F

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon