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Summary Geometry Related PDB entries

6LX

Summary

Name:	N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H-chromen-2-yl)-2-methylpropyl]-4-methylbenzamide
Formula:	C31 H33 Cl N2 O3
Formal charge:	0
Formula weight:	517.058 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H-chromen-2-yl)-2-methylpropyl]-4-methylbenzamide
OpenEye OEToolkits	1.9.2	N-(3-azanylpropyl)-N-[(1R)-1-[7-chloranyl-4-oxidanylidene-3-(phenylmethyl)chromen-2-yl]-2-methyl-propyl]-4-methyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc(cc1)C)N(CCCN)C(C=3Oc2cc(Cl)ccc2C(=O)C=3Cc4ccccc4)C(C)C
InChI	InChI	1.03	InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1
InChIKey	InChI	1.03	PGXYIBJJCLWJST-MUUNZHRXSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3ccccc3)C(=O)c4ccc(Cl)cc4O2
SMILES	CACTVS	3.385	CC(C)[CH](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3ccccc3)C(=O)c4ccc(Cl)cc4O2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)C(=O)N(CCCN)[C@@H](C2=C(C(=O)c3ccc(cc3O2)Cl)Cc4ccccc4)C(C)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)C(=O)N(CCCN)C(C2=C(C(=O)c3ccc(cc3O2)Cl)Cc4ccccc4)C(C)C

225946

數據於2024-10-09公開中

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