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Summary Geometry Related PDB entries

3SC

Summary

Name:	5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C19 H12 Cl2 N6 S
Formal charge:	0
Formula weight:	427.31 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-(2,3-dichlorophenyl)-7-[(pyridin-4-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl thiocyanate
OpenEye OEToolkits	1.5.0	5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanato-pyrazolo[5,1-b]pyrimidin-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc4cccc(c1nc3c(SC#N)cnn3c(c1)NCc2ccncc2)c4Cl
SMILES_CANONICAL	CACTVS	3.341	Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4ncc(SC#N)c4n2
SMILES	CACTVS	3.341	Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4ncc(SC#N)c4n2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)Cl)Cl)c2cc(n3c(n2)c(cn3)SC#N)NCc4ccncc4
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)Cl)Cl)c2cc(n3c(n2)c(cn3)SC#N)NCc4ccncc4
InChI	InChI	1.03	InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2
InChIKey	InChI	1.03	AHPKUZJCNHGFQA-UHFFFAOYSA-N

221716

PDB entries from 2024-06-26

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