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Summary Geometry Related PDB entries

P48

Summary

Name:	N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
Formula:	C25 H32 N8 O
Formal charge:	0
Formula weight:	460.575 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
OpenEye OEToolkits	1.6.1	N,1,4,4-tetramethyl-8-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC)c3nn(c2c1nc(ncc1CC(c23)(C)C)Nc4ccc(cc4)N5CCN(C)CC5)C
SMILES_CANONICAL	CACTVS	3.352	CNC(=O)c1nn(C)c2c3nc(Nc4ccc(cc4)N5CCN(C)CC5)ncc3CC(C)(C)c12
SMILES	CACTVS	3.352	CNC(=O)c1nn(C)c2c3nc(Nc4ccc(cc4)N5CCN(C)CC5)ncc3CC(C)(C)c12
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	CC1(Cc2cnc(nc2-c3c1c(nn3C)C(=O)NC)Nc4ccc(cc4)N5CCN(CC5)C)C
SMILES	OpenEye OEToolkits	1.6.1	CC1(Cc2cnc(nc2-c3c1c(nn3C)C(=O)NC)Nc4ccc(cc4)N5CCN(CC5)C)C
InChI	InChI	1.03	InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
InChIKey	InChI	1.03	RXZMYLDMFYNEIM-UHFFFAOYSA-N

222415

건을2024-07-10부터공개중

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