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Summary Geometry Related PDB entries

IMS

Summary

Name:	2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]-N-[(1S)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE
Formula:	C23 H25 Cl N2 O4
Formal charge:	0
Formula weight:	428.909 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}-N-[(1S)-1-(hydroxymethyl)propyl]acetamide
OpenEye OEToolkits	1.5.0	2-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)NC(CC)CO
SMILES_CANONICAL	CACTVS	3.341	CC[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c3ccc(OC)cc13
SMILES	CACTVS	3.341	CC[CH](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c3ccc(OC)cc13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC[C@@H](CO)NC(=O)Cc1c(n(c2c1cc(cc2)OC)C(=O)c3ccc(cc3)Cl)C
SMILES	OpenEye OEToolkits	1.5.0	CCC(CO)NC(=O)Cc1c(n(c2c1cc(cc2)OC)C(=O)c3ccc(cc3)Cl)C
InChI	InChI	1.03	InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m0/s1
InChIKey	InChI	1.03	GKJWXEORYGBJFS-KRWDZBQOSA-N

219140

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