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Summary Geometry Related PDB entries

5UT

Summary

Name:	1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
Formula:	C22 H29 Cl N4 O3
Formal charge:	0
Formula weight:	432.944 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H29ClN4O3/c1-3-20(29)27-13-15(14-27)25-6-8-26(9-7-25)21(30)12-24-18-10-16(22(2)4-5-22)17(23)11-19(18)28/h3,10-11,15,24,28H,1,4-9,12-14H2,2H3
InChIKey	InChI	1.03	IPFOCHMOYUMURK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(CC1)c2cc(NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C)c(O)cc2Cl
SMILES	CACTVS	3.385	CC1(CC1)c2cc(NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C)c(O)cc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC1(CC1)c2cc(c(cc2Cl)O)NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C
SMILES	OpenEye OEToolkits	2.0.4	CC1(CC1)c2cc(c(cc2Cl)O)NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C

222624

数据于2024-07-17公开中

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