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Summary Geometry Related PDB entries

5ZF

Summary

Name:	N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide
Formula:	C29 H26 Cl N3 O2
Formal charge:	0
Formula weight:	483.989 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide
OpenEye OEToolkits	2.0.7	(2~{R})-2-[2-chloranylethanoyl-(4-phenylphenyl)amino]-~{N}-[(1~{S})-1-phenylethyl]-2-pyridin-3-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(NC(=O)C(N(C(=O)CCl)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChI	InChI	1.03	InChI=1S/C29H26ClN3O2/c1-21(22-9-4-2-5-10-22)32-29(35)28(25-13-8-18-31-20-25)33(27(34)19-30)26-16-14-24(15-17-26)23-11-6-3-7-12-23/h2-18,20-21,28H,19H2,1H3,(H,32,35)/t21-,28+/m0/s1
InChIKey	InChI	1.03	XQECDPKLDAEYEC-RBTNQOKQSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)[C@H](N(C(=O)CCl)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4
SMILES	CACTVS	3.385	C[CH](NC(=O)[CH](N(C(=O)CCl)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)CCl
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)CCl

227111

數據於2024-11-06公開中

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