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Summary Geometry Related PDB entries

AU7

Summary

Name:	(2E)-3-{6-[(1S)-1-(2-chloro-6-cyclopropylphenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid
Formula:	C26 H24 Cl N O3
Formal charge:	0
Formula weight:	433.927 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-3-{6-[(1S)-1-(2-chloro-6-cyclopropylphenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid
OpenEye OEToolkits	2.0.6	(~{E})-3-[6-[(1~{S})-1-(2-chloranyl-6-cyclopropyl-phenyl)ethoxy]-4-cyclopropyl-quinolin-3-yl]prop-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(C1CC1)cccc(c2C(C)Oc3ccc5c(c3)c(C4CC4)c(cn5)[C@H]=[C@H]C(O)=O)Cl
InChI	InChI	1.03	InChI=1S/C26H24ClNO3/c1-15(25-20(16-5-6-16)3-2-4-22(25)27)31-19-10-11-23-21(13-19)26(17-7-8-17)18(14-28-23)9-12-24(29)30/h2-4,9-17H,5-8H2,1H3,(H,29,30)/b12-9+/t15-/m0/s1
InChIKey	InChI	1.03	HOMQCLNBKVHZGD-RZXPCSSPSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Oc1ccc2ncc(/C=C/C(O)=O)c(C3CC3)c2c1)c4c(Cl)cccc4C5CC5
SMILES	CACTVS	3.385	C[CH](Oc1ccc2ncc(C=CC(O)=O)c(C3CC3)c2c1)c4c(Cl)cccc4C5CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H](c1c(cccc1Cl)C2CC2)Oc3ccc4c(c3)c(c(cn4)/C=C/C(=O)O)C5CC5
SMILES	OpenEye OEToolkits	2.0.6	CC(c1c(cccc1Cl)C2CC2)Oc3ccc4c(c3)c(c(cn4)C=CC(=O)O)C5CC5

223532

건을2024-08-07부터공개중

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