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Summary Geometry Related PDB entries

A1IH0

Summary

Name:	1-(4-chloranyl-3-fluoranyl-phenyl)-9-[(~{E})-3-phenylprop-2-enoyl]-1,9-diazaspiro[5.5]undecan-2-one
Formula:	C24 H24 Cl F N2 O2
Formal charge:	0
Formula weight:	426.911 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-(4-chloranyl-3-fluoranyl-phenyl)-9-[(~{E})-3-phenylprop-2-enoyl]-1,9-diazaspiro[5.5]undecan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H24ClFN2O2/c25-20-10-9-19(17-21(20)26)28-23(30)7-4-12-24(28)13-15-27(16-14-24)22(29)11-8-18-5-2-1-3-6-18/h1-3,5-6,8-11,17H,4,7,12-16H2/b11-8+
InChIKey	InChI	1.06	QOKKDKNMZGDVHI-DHZHZOJOSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(ccc1Cl)N2C(=O)CCCC23CCN(CC3)C(=O)\C=C\c4ccccc4
SMILES	CACTVS	3.385	Fc1cc(ccc1Cl)N2C(=O)CCCC23CCN(CC3)C(=O)C=Cc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)/C=C/C(=O)N2CCC3(CCCC(=O)N3c4ccc(c(c4)F)Cl)CC2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C=CC(=O)N2CCC3(CCCC(=O)N3c4ccc(c(c4)F)Cl)CC2

251801

PDB entries from 2026-04-08

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