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Summary Geometry Related PDB entries

A1BIL

Summary

Name:	[2-chloro-5-(2,6-dimethyl-4-{[(2S)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methoxy}benzamido)phenyl]acetic acid
Synonyms:	ONO-2550289
Formula:	C27 H27 Cl N2 O5
Formal charge:	0
Formula weight:	494.967 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	[2-chloro-5-(2,6-dimethyl-4-{[(2S)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methoxy}benzamido)phenyl]acetic acid
OpenEye OEToolkits	3.1.0.0	2-[2-chloranyl-5-[[2,6-dimethyl-4-[[(2~{S})-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]carbonylamino]phenyl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)Cc1cc(ccc1Cl)NC(=O)c1c(C)cc(cc1C)OCC1CN(C)c2ccccc2O1
InChI	InChI	1.06	InChI=1S/C27H27ClN2O5/c1-16-10-20(34-15-21-14-30(3)23-6-4-5-7-24(23)35-21)11-17(2)26(16)27(33)29-19-8-9-22(28)18(12-19)13-25(31)32/h4-12,21H,13-15H2,1-3H3,(H,29,33)(H,31,32)/t21-/m0/s1
InChIKey	InChI	1.06	KHJQYLXBPSJLGG-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C[C@@H](COc2cc(C)c(c(C)c2)C(=O)Nc3ccc(Cl)c(CC(O)=O)c3)Oc4ccccc14
SMILES	CACTVS	3.385	CN1C[CH](COc2cc(C)c(c(C)c2)C(=O)Nc3ccc(Cl)c(CC(O)=O)c3)Oc4ccccc14
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(cc(c1C(=O)Nc2ccc(c(c2)CC(=O)O)Cl)C)OC[C@@H]3CN(c4ccccc4O3)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(cc(c1C(=O)Nc2ccc(c(c2)CC(=O)O)Cl)C)OCC3CN(c4ccccc4O3)C

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PDB entries from 2026-04-01

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