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Summary Geometry Related PDB entries

0LL

Summary

Name:	N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
Formula:	C17 H15 Cl F N3 O2
Formal charge:	0
Formula weight:	347.771 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
OpenEye OEToolkits	1.7.6	N'-[(1S,2S)-2-azanyl-2,3-dihydro-1H-inden-1-yl]-N-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3N
InChI	InChI	1.03	InChI=1S/C17H15ClFN3O2/c18-12-6-5-10(8-13(12)19)21-16(23)17(24)22-15-11-4-2-1-3-9(11)7-14(15)20/h1-6,8,14-15H,7,20H2,(H,21,23)(H,22,24)/t14-,15-/m0/s1
InChIKey	InChI	1.03	SCJMJOCYIDGAMT-GJZGRUSLSA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3
SMILES	CACTVS	3.370	N[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C[C@@H]([C@H]2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)N
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)N

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