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

9IL

Summary

Name:	2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
Formula:	C28 H24 N2 O7
Formal charge:	0
Formula weight:	500.499 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H24N2O7/c1-15-11-18(24(33)17-7-5-4-6-8-17)12-16(2)26(15)37-19-9-10-20-21(13-19)28(36-3)30-23(25(20)34)27(35)29-14-22(31)32/h4-13,34H,14H2,1-3H3,(H,29,35)(H,31,32)
InChIKey	InChI	1.03	ZURHRNFVXRVJAN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4ccccc4)cc12
SMILES	CACTVS	3.385	COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4ccccc4)cc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1Oc2ccc3c(c2)c(nc(c3O)C(=O)NCC(=O)O)OC)C)C(=O)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1Oc2ccc3c(c2)c(nc(c3O)C(=O)NCC(=O)O)OC)C)C(=O)c4ccccc4

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon