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Summary Geometry PCM/PTM Related PDB entries

A1I6A

Summary

Name:	2-chloranyl-~{N}-[(~{R})-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]-pyridin-3-yl-methyl]-~{N}-(4-phenylphenyl)ethanamide
Formula:	C28 H23 Cl N6 O
Formal charge:	0
Formula weight:	494.975 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-chloranyl-~{N}-[(~{R})-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]-pyridin-3-yl-methyl]-~{N}-(4-phenylphenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H23ClN6O/c29-18-26(36)35(25-15-13-23(14-16-25)22-10-5-2-6-11-22)27(24-12-7-17-30-19-24)28-31-32-33-34(28)20-21-8-3-1-4-9-21/h1-17,19,27H,18,20H2/t27-/m1/s1
InChIKey	InChI	1.06	ZLBQFWMBLAXODT-HHHXNRCGSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)N([C@H](c1cccnc1)c2nnnn2Cc3ccccc3)c4ccc(cc4)c5ccccc5
SMILES	CACTVS	3.385	ClCC(=O)N([CH](c1cccnc1)c2nnnn2Cc3ccccc3)c4ccc(cc4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cn2c(nnn2)[C@@H](c3cccnc3)N(c4ccc(cc4)c5ccccc5)C(=O)CCl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cn2c(nnn2)C(c3cccnc3)N(c4ccc(cc4)c5ccccc5)C(=O)CCl

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