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Summary Geometry Related PDB entries

JJN

Summary

Name:	(6~{a}~{R},11~{b}~{S})-6~{a}-(1,4-dimethylpiperidin-4-yl)-7,11~{b}-dihydro-6~{H}-indolo[2,3-c]isoquinolin-5-one
Formula:	C22 H25 N3 O
Formal charge:	0
Formula weight:	347.453 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(6~{a}~{R},11~{b}~{S})-6~{a}-(1,4-dimethylpiperidin-4-yl)-7,11~{b}-dihydro-6~{H}-indolo[2,3-c]isoquinolin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H25N3O/c1-21(11-13-25(2)14-12-21)22-19(17-9-5-6-10-18(17)23-22)15-7-3-4-8-16(15)20(26)24-22/h3-10,19,23H,11-14H2,1-2H3,(H,24,26)/t19-,22+/m0/s1
InChIKey	InChI	1.03	WUVGOCFGNZMOJI-SIKLNZKXSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC(C)(CC1)[C@]23NC(=O)c4ccccc4[C@H]2c5ccccc5N3
SMILES	CACTVS	3.385	CN1CCC(C)(CC1)[C]23NC(=O)c4ccccc4[CH]2c5ccccc5N3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)C)[C@@]23[C@@H](c4ccccc4C(=O)N2)c5ccccc5N3
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)C)C23C(c4ccccc4C(=O)N2)c5ccccc5N3

222624

건을2024-07-17부터공개중

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