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Summary Geometry Related PDB entries

NM4

Summary

Name:	(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(pyridin-4-yl)methyl]pyrrolidin-3-amine
Formula:	C25 H26 Cl N5 O2
Formal charge:	0
Formula weight:	463.959 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(pyridin-4-yl)methyl]pyrrolidin-3-amine
OpenEye OEToolkits	2.0.7	(3~{S})-1-[2-(5-chloranyl-2,4-dimethoxy-phenyl)imidazo[1,2-a]pyridin-7-yl]-~{N}-(pyridin-4-ylmethyl)pyrrolidin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(OC)cc(OC)c(cc1Cl)c5nc4cc(N3CCC(NCc2ccncc2)C3)ccn4c5
InChI	InChI	1.03	InChI=1S/C25H26ClN5O2/c1-32-23-13-24(33-2)21(26)12-20(23)22-16-31-10-6-19(11-25(31)29-22)30-9-5-18(15-30)28-14-17-3-7-27-8-4-17/h3-4,6-8,10-13,16,18,28H,5,9,14-15H2,1-2H3/t18-/m0/s1
InChIKey	InChI	1.03	YDTCRGKEOJGNHD-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(OC)c(cc1Cl)c2cn3ccc(cc3n2)N4CC[C@@H](C4)NCc5ccncc5
SMILES	CACTVS	3.385	COc1cc(OC)c(cc1Cl)c2cn3ccc(cc3n2)N4CC[CH](C4)NCc5ccncc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc(c(cc1c2cn3ccc(cc3n2)N4CC[C@@H](C4)NCc5ccncc5)Cl)OC
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(c(cc1c2cn3ccc(cc3n2)N4CCC(C4)NCc5ccncc5)Cl)OC

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건을2024-07-17부터공개중

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