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Summary Geometry Related PDB entries

ZAA

Summary

Name:	(5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid
Synonyms:	2-(5-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-2-PHENYL-2H-1,2,3-TRIAZOL-4-YL)ACETIC ACID
Formula:	C29 H26 N4 O4
Formal charge:	0
Formula weight:	494.541 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid
OpenEye OEToolkits	1.5.0	2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyl-1,2,3-triazol-4-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)Cc1nn(nc1Cc4cc(OCCc2nc(oc2C)c3ccccc3)ccc4)c5ccccc5
SMILES_CANONICAL	CACTVS	3.341	Cc1oc(nc1CCOc2cccc(Cc3nn(nc3CC(O)=O)c4ccccc4)c2)c5ccccc5
SMILES	CACTVS	3.341	Cc1oc(nc1CCOc2cccc(Cc3nn(nc3CC(O)=O)c4ccccc4)c2)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(nc(o1)c2ccccc2)CCOc3cccc(c3)Cc4c(nn(n4)c5ccccc5)CC(=O)O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(nc(o1)c2ccccc2)CCOc3cccc(c3)Cc4c(nn(n4)c5ccccc5)CC(=O)O
InChI	InChI	1.03	InChI=1S/C29H26N4O4/c1-20-25(30-29(37-20)22-10-4-2-5-11-22)15-16-36-24-14-8-9-21(17-24)18-26-27(19-28(34)35)32-33(31-26)23-12-6-3-7-13-23/h2-14,17H,15-16,18-19H2,1H3,(H,34,35)
InChIKey	InChI	1.03	QIGYDDWEDSMCSH-UHFFFAOYSA-N

221716

PDB entries from 2024-06-26

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