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Summary Geometry Related PDB entries

83T

Summary

Name:	propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
Formula:	C24 H31 N3 O3
Formal charge:	0
Formula weight:	409.521 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	propan-2-yl [(2S,4R)-1-acetyl-2-methyl-6-{4-[(methylamino)methyl]phenyl}-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
OpenEye OEToolkits	1.9.2	propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC(C)C)NC3c2c(ccc(c1ccc(cc1)CNC)c2)N(C(=O)C)C(C3)C
InChI	InChI	1.03	InChI=1S/C24H31N3O3/c1-15(2)30-24(29)26-22-12-16(3)27(17(4)28)23-11-10-20(13-21(22)23)19-8-6-18(7-9-19)14-25-5/h6-11,13,15-16,22,25H,12,14H2,1-5H3,(H,26,29)/t16-,22+/m0/s1
InChIKey	InChI	1.03	PXCIUCWFKRTXSJ-KSFYIVLOSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCc1ccc(cc1)c2ccc3N([C@@H](C)C[C@@H](NC(=O)OC(C)C)c3c2)C(C)=O
SMILES	CACTVS	3.385	CNCc1ccc(cc1)c2ccc3N([CH](C)C[CH](NC(=O)OC(C)C)c3c2)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)CNC)NC(=O)OC(C)C
SMILES	OpenEye OEToolkits	1.9.2	CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)CNC)NC(=O)OC(C)C

222415

數據於2024-07-10公開中

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