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Summary Geometry Related PDB entries

57Y

Summary

Name:	3-hydroxy-5-[5-(6-hydroxy-7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxylic acid
Formula:	C19 H16 N4 O4 S
Formal charge:	0
Formula weight:	396.42 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-hydroxy-5-[5-(6-hydroxy-7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxylic acid
OpenEye OEToolkits	1.9.2	3-oxidanyl-5-[5-(6-oxidanyl-7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c2c(c(CCC)c(c1)O)nnc2c4cnc(c3cc(c(nc3)C(=O)O)O)s4
InChI	InChI	1.03	InChI=1S/C19H16N4O4S/c1-2-3-10-12(24)5-4-11-15(10)22-23-16(11)14-8-21-18(28-14)9-6-13(25)17(19(26)27)20-7-9/h4-8,24-25H,2-3H2,1H3,(H,22,23)(H,26,27)
InChIKey	InChI	1.03	YZWBQSFGTLQFTB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCc1c(O)ccc2c([nH]nc12)c3sc(nc3)c4cnc(C(O)=O)c(O)c4
SMILES	CACTVS	3.385	CCCc1c(O)ccc2c([nH]nc12)c3sc(nc3)c4cnc(C(O)=O)c(O)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCCc1c(ccc2c1n[nH]c2c3cnc(s3)c4cc(c(nc4)C(=O)O)O)O
SMILES	OpenEye OEToolkits	1.9.2	CCCc1c(ccc2c1n[nH]c2c3cnc(s3)c4cc(c(nc4)C(=O)O)O)O

219140

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