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Summary Geometry Related PDB entries

AM9

Summary

Name:	6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one
Formula:	C31 H30 N8 O
Formal charge:	0
Formula weight:	530.623 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3N(c1c(cccc1C)C)c6nc7ccccc7n6c2nc(ncc23)Nc4ccc(cc4)N5CCN(C)CC5
SMILES_CANONICAL	CACTVS	3.341	CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(c5nc6ccccc6n5c4n3)c7c(C)cccc7C)cc2
SMILES	CACTVS	3.341	CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(c5nc6ccccc6n5c4n3)c7c(C)cccc7C)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cccc(c1N2c3nc4ccccc4n3-c5c(cnc(n5)Nc6ccc(cc6)N7CCN(CC7)C)C2=O)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1cccc(c1N2c3nc4ccccc4n3-c5c(cnc(n5)Nc6ccc(cc6)N7CCN(CC7)C)C2=O)C
InChI	InChI	1.03	InChI=1S/C31H30N8O/c1-20-7-6-8-21(2)27(20)39-29(40)24-19-32-30(35-28(24)38-26-10-5-4-9-25(26)34-31(38)39)33-22-11-13-23(14-12-22)37-17-15-36(3)16-18-37/h4-14,19H,15-18H2,1-3H3,(H,32,33,35)
InChIKey	InChI	1.03	BHJJWVDKNXABFS-UHFFFAOYSA-N

222624

數據於2024-07-17公開中

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