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Summary Geometry Related PDB entries

VI0

Summary

Name:	(10S)-10-phenyl-10,11-dihydro-5H-pyrimido[4,5-c][2]benzazepin-2-amine
Formula:	C18 H16 N4
Formal charge:	0
Formula weight:	288.346 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(10S)-10-phenyl-10,11-dihydro-5H-pyrimido[4,5-c][2]benzazepin-2-amine
OpenEye OEToolkits	2.0.7	(6~{S})-6-phenyl-6,11-dihydro-5~{H}-pyrimido[4,5-c][2]benzazepin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1nc2NC(c3ccccc3Cc2cn1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C18H16N4/c19-18-20-11-14-10-13-8-4-5-9-15(13)16(21-17(14)22-18)12-6-2-1-3-7-12/h1-9,11,16H,10H2,(H3,19,20,21,22)/t16-/m0/s1
InChIKey	InChI	1.06	CBDFYHHMMDZBDU-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncc2Cc3ccccc3[C@@H](Nc2n1)c4ccccc4
SMILES	CACTVS	3.385	Nc1ncc2Cc3ccccc3[CH](Nc2n1)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@H]2c3ccccc3Cc4cnc(nc4N2)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2c3ccccc3Cc4cnc(nc4N2)N

223532

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