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Summary Geometry Related PDB entries

154

Summary

Name:	(2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DICHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID
Formula:	C29 H21 Cl2 N O4 S
Formal charge:	0
Formula weight:	550.452 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-N-[(2,4-dichlorophenyl)carbonyl]-L-phenylalanine
OpenEye OEToolkits	1.5.0	(2S)-2-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorophenyl)carbonyl-amino]-3-phenyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(c(Cl)c1)C(=O)N(C(C(=O)O)Cc2ccccc2)Cc5sc(c4oc3c(cccc3)c4)cc5
SMILES_CANONICAL	CACTVS	3.341	OC(=O)[C@H](Cc1ccccc1)N(Cc2sc(cc2)c3oc4ccccc4c3)C(=O)c5ccc(Cl)cc5Cl
SMILES	CACTVS	3.341	OC(=O)[CH](Cc1ccccc1)N(Cc2sc(cc2)c3oc4ccccc4c3)C(=O)c5ccc(Cl)cc5Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C[C@@H](C(=O)O)N(Cc2ccc(s2)c3cc4ccccc4o3)C(=O)c5ccc(cc5Cl)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC(C(=O)O)N(Cc2ccc(s2)c3cc4ccccc4o3)C(=O)c5ccc(cc5Cl)Cl
InChI	InChI	1.03	InChI=1S/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/t24-/m0/s1
InChIKey	InChI	1.03	YBULOUKTPCHXAL-DEOSSOPVSA-N

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PDB entries from 2024-07-10

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