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Summary Geometry Related PDB entries

WRI

Summary

Name:	(7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine
Formula:	C21 H23 N3
Formal charge:	0
Formula weight:	317.427 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine
OpenEye OEToolkits	2.0.7	7-[(5~{S})-5-azanyl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-4-methyl-quinolin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC1CCCCc2ccc(cc21)c1cc2nc(N)cc(C)c2cc1
InChI	InChI	1.06	InChI=1S/C21H23N3/c1-13-10-21(23)24-20-12-16(8-9-17(13)20)15-7-6-14-4-2-3-5-19(22)18(14)11-15/h6-12,19H,2-5,22H2,1H3,(H2,23,24)/t19-/m0/s1
InChIKey	InChI	1.06	GORDHKJSCQTIOT-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[C@H](N)c4c3
SMILES	CACTVS	3.385	Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[CH](N)c4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)[C@H](CCCC4)N)N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)C(CCCC4)N)N

227344

건을2024-11-13부터공개중

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