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Summary Geometry Related PDB entries

IPK

Summary

Name:	2-({4-[(4-benzylpiperidin-1-yl)carbonyl]benzyl}sulfanyl)-3H-imidazo[4,5-c]pyridine
Formula:	C26 H26 N4 O S
Formal charge:	0
Formula weight:	442.576 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	(4-benzylpiperidin-1-yl){4-[(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)methyl]phenyl}methanone
OpenEye OEToolkits	1.6.1	[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]-[4-(phenylmethyl)piperidin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(c1ccc(cc1)CSc3nc2ccncc2n3)N5CCC(Cc4ccccc4)CC5
SMILES_CANONICAL	CACTVS	3.352	O=C(N1CCC(CC1)Cc2ccccc2)c3ccc(CSc4[nH]c5cnccc5n4)cc3
SMILES	CACTVS	3.352	O=C(N1CCC(CC1)Cc2ccccc2)c3ccc(CSc4[nH]c5cnccc5n4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc(cc3)CSc4[nH]c5cnccc5n4
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc(cc3)CSc4[nH]c5cnccc5n4
InChI	InChI	1.03	InChI=1S/C26H26N4OS/c31-25(30-14-11-20(12-15-30)16-19-4-2-1-3-5-19)22-8-6-21(7-9-22)18-32-26-28-23-10-13-27-17-24(23)29-26/h1-10,13,17,20H,11-12,14-16,18H2,(H,28,29)
InChIKey	InChI	1.03	KFOSXSJIKYKUQH-UHFFFAOYSA-N

227344

PDB entries from 2024-11-13

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