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Summary Geometry Related PDB entries

OYR

Summary

Name:	4-({(4R)-7-phenyl-2-[4-(2-{[4-(pyridin-2-yl)phenyl]methoxy}ethyl)phenyl]imidazo[1,2-a]pyridin-3-yl}amino)benzene-1,2-dicarboxylic acid
Formula:	C41 H32 N4 O5
Formal charge:	0
Formula weight:	660.717 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({(4R)-7-phenyl-2-[4-(2-{[4-(pyridin-2-yl)phenyl]methoxy}ethyl)phenyl]imidazo[1,2-a]pyridin-3-yl}amino)benzene-1,2-dicarboxylic acid
OpenEye OEToolkits	2.0.7	4-[[7-phenyl-2-[4-[2-[(4-pyridin-2-ylphenyl)methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]phthalic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc(ccc1C(=O)O)Nc1c(nc2cc(ccn12)c1ccccc1)c1ccc(CCOCc2ccc(cc2)c2ccccn2)cc1
InChI	InChI	1.03	InChI=1S/C41H32N4O5/c46-40(47)34-18-17-33(25-35(34)41(48)49)43-39-38(44-37-24-32(19-22-45(37)39)29-6-2-1-3-7-29)31-15-9-27(10-16-31)20-23-50-26-28-11-13-30(14-12-28)36-8-4-5-21-42-36/h1-19,21-22,24-25,43H,20,23,26H2,(H,46,47)(H,48,49)
InChIKey	InChI	1.03	ZNDWCDSQYLVCOS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(Nc2n3ccc(cc3nc2c4ccc(CCOCc5ccc(cc5)c6ccccn6)cc4)c7ccccc7)cc1C(O)=O
SMILES	CACTVS	3.385	OC(=O)c1ccc(Nc2n3ccc(cc3nc2c4ccc(CCOCc5ccc(cc5)c6ccccn6)cc4)c7ccccc7)cc1C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccn3c(c2)nc(c3Nc4ccc(c(c4)C(=O)O)C(=O)O)c5ccc(cc5)CCOCc6ccc(cc6)c7ccccn7
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccn3c(c2)nc(c3Nc4ccc(c(c4)C(=O)O)C(=O)O)c5ccc(cc5)CCOCc6ccc(cc6)c7ccccn7

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