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Summary Geometry Related PDB entries

YTG

Summary

Name:	N-(4-chlorophenyl)-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide
Formula:	C26 H24 Cl N3 O3
Formal charge:	0
Formula weight:	461.94 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-chlorophenyl)-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide
OpenEye OEToolkits	2.0.7	(2~{S})-~{N}-(4-chlorophenyl)-~{N}-methyl-2-[2-(5-oxidanyl-1~{H}-indol-3-yl)ethanoylamino]-3-phenyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)N(C)C(=O)C(Cc1ccccc1)NC(=O)Cc1c[NH]c2ccc(O)cc21
InChI	InChI	1.03	InChI=1S/C26H24ClN3O3/c1-30(20-9-7-19(27)8-10-20)26(33)24(13-17-5-3-2-4-6-17)29-25(32)14-18-16-28-23-12-11-21(31)15-22(18)23/h2-12,15-16,24,28,31H,13-14H2,1H3,(H,29,32)/t24-/m0/s1
InChIKey	InChI	1.03	NPICZGLGMXHEPY-DEOSSOPVSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc(Cl)cc4
SMILES	CACTVS	3.385	CN(C(=O)[CH](Cc1ccccc1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(c1ccc(cc1)Cl)C(=O)[C@H](Cc2ccccc2)NC(=O)Cc3c[nH]c4c3cc(cc4)O
SMILES	OpenEye OEToolkits	2.0.7	CN(c1ccc(cc1)Cl)C(=O)C(Cc2ccccc2)NC(=O)Cc3c[nH]c4c3cc(cc4)O

222415

數據於2024-07-10公開中

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