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Summary Geometry Related PDB entries

D42

Summary

Name:	1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA
Synonyms:	DPH-042562
Formula:	C21 H23 N7 O2 S
Formal charge:	0
Formula weight:	437.518 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea
OpenEye OEToolkits	1.5.0	3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NN1CCN(C)CC1)Nc2cccc3c2C(=O)c4c(nnc34)c5sc(nc5C)C
SMILES_CANONICAL	CACTVS	3.341	CN1CCN(CC1)NC(=O)Nc2cccc3c4n[nH]c(c5sc(C)nc5C)c4C(=O)c23
SMILES	CACTVS	3.341	CN1CCN(CC1)NC(=O)Nc2cccc3c4n[nH]c(c5sc(C)nc5C)c4C(=O)c23
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(sc(n1)C)c2c3c(n[nH]2)-c4cccc(c4C3=O)NC(=O)NN5CCN(CC5)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(sc(n1)C)c2c3c(n[nH]2)-c4cccc(c4C3=O)NC(=O)NN5CCN(CC5)C
InChI	InChI	1.03	InChI=1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)
InChIKey	InChI	1.03	KRKQVGZXTNLQSV-UHFFFAOYSA-N

219140

PDB entries from 2024-05-01

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