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Summary Geometry Related PDB entries

GK9

Summary

Name:	1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline
Formula:	C16 H14 Cl N3 O2
Formal charge:	0
Formula weight:	315.754 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline
OpenEye OEToolkits	2.0.6	2-chloranyl-4-(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)furo[3,2-d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(Cl)nc4c(c(n1)N3CCCc2cc(ccc23)OC)occ4
InChI	InChI	1.03	InChI=1S/C16H14ClN3O2/c1-21-11-4-5-13-10(9-11)3-2-7-20(13)15-14-12(6-8-22-14)18-16(17)19-15/h4-6,8-9H,2-3,7H2,1H3
InChIKey	InChI	1.03	OHDPJCAMZXLYKM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2N(CCCc2c1)c3nc(Cl)nc4ccoc34
SMILES	CACTVS	3.385	COc1ccc2N(CCCc2c1)c3nc(Cl)nc4ccoc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc2c(c1)CCCN2c3c4c(cco4)nc(n3)Cl
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc2c(c1)CCCN2c3c4c(cco4)nc(n3)Cl

223532

PDB entries from 2024-08-07

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