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Summary Geometry Related PDB entries

YNL

Summary

Name:	(5M)-1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
Formula:	C17 H15 Cl F N3 O
Formal charge:	0
Formula weight:	331.772 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5M)-1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
OpenEye OEToolkits	2.0.7	1-(2-azanylethyl)-7-chloranyl-5-(2-fluorophenyl)-3~{H}-1,4-benzodiazepin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccccc1C1=NCC(=O)N(CCN)c2ccc(Cl)cc21
InChI	InChI	1.06	InChI=1S/C17H15ClFN3O/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21-10-16(23)22(15)8-7-20/h1-6,9H,7-8,10,20H2
InChIKey	InChI	1.06	MVAUDJDXZPBWOW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13
SMILES	CACTVS	3.385	NCCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CCN)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CCN)F

222415

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