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Summary Geometry Related PDB entries

7LY

Summary

Name:	2-(benzyloxy)-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
Formula:	C27 H26 N4 O2
Formal charge:	0
Formula weight:	438.521 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(benzyloxy)-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
OpenEye OEToolkits	2.0.6	2-phenylmethoxy-4-(1~{H}-pyrazol-4-yl)-~{N}-(2,3,4,5-tetrahydro-1~{H}-3-benzazepin-7-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5(NC(c3ccc(c1cnnc1)cc3OCc2ccccc2)=O)ccc4c(CCNCC4)c5
InChI	InChI	1.03	InChI=1S/C27H26N4O2/c32-27(31-24-8-6-20-10-12-28-13-11-22(20)14-24)25-9-7-21(23-16-29-30-17-23)15-26(25)33-18-19-4-2-1-3-5-19/h1-9,14-17,28H,10-13,18H2,(H,29,30)(H,31,32)
InChIKey	InChI	1.03	CZXJXUACNMVIHE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Nc1ccc2CCNCCc2c1)c3ccc(cc3OCc4ccccc4)c5c[nH]nc5
SMILES	CACTVS	3.385	O=C(Nc1ccc2CCNCCc2c1)c3ccc(cc3OCc4ccccc4)c5c[nH]nc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)COc2cc(ccc2C(=O)Nc3ccc4c(c3)CCNCC4)c5c[nH]nc5
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)COc2cc(ccc2C(=O)Nc3ccc4c(c3)CCNCC4)c5c[nH]nc5

222415

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