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Summary Geometry Related PDB entries

JW4

Summary

Name:	4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole
Formula:	C25 H22 N4 O
Formal charge:	0
Formula weight:	394.468 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-6-methylquinoline
OpenEye OEToolkits	2.0.6	4-[2-cyclopropyl-7-(6-methylquinolin-5-yl)-3~{H}-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(cc2nc(C1CC1)nc2c(c3)c5c4cccnc4ccc5C)c6c(C)noc6C
InChI	InChI	1.03	InChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28)
InChIKey	InChI	1.03	KHQQNXFBTALTQF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(C)c1c2cc3[nH]c(nc3c(c2)c4c(C)ccc5ncccc45)C6CC6
SMILES	CACTVS	3.385	Cc1onc(C)c1c2cc3[nH]c(nc3c(c2)c4c(C)ccc5ncccc45)C6CC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1c3cc(cc4c3nc([nH]4)C5CC5)c6c(noc6C)C)cccn2
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1c3cc(cc4c3nc([nH]4)C5CC5)c6c(noc6C)C)cccn2

218853

건을2024-04-24부터공개중

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