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Summary Geometry Related PDB entries

6VM

Summary

Name:	(4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
Formula:	C24 H31 N3 O
Formal charge:	0
Formula weight:	377.522 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	(4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H31N3O/c1-22(2,3)12-17-20-21(27-26-17)25-16-13-23(4,5)14-18(28)19(16)24(20,6)15-10-8-7-9-11-15/h7-11H,12-14H2,1-6H3,(H2,25,26,27)/t24-/m1/s1
InChIKey	InChI	1.03	YZRXTIGAQRIAEX-XMMPIXPASA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C@@](C)(c4ccccc4)c12
SMILES	CACTVS	3.385	CC(C)(C)Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C](C)(c4ccccc4)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	C[C@@]1(c2c([nH]nc2NC3=C1C(=O)CC(C3)(C)C)CC(C)(C)C)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.5	CC1(CC2=C(C(=O)C1)C(c3c([nH]nc3N2)CC(C)(C)C)(C)c4ccccc4)C

222415

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