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Summary Geometry Related PDB entries

X6D

Summary

Name:	6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE
Synonyms:	CTT137444
Formula:	C28 H30 Br Cl N6 O
Formal charge:	0
Formula weight:	581.934 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-bromo-7-[4-(4-chlorobenzyl)piperazin-1-yl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3H-imidazo[4,5-b]pyridine
OpenEye OEToolkits	1.6.1	6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3H-imidazo[5,4-b]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)CN6CCN(c2c(Br)cnc3nc(nc23)c4ccc(cc4)CN5CCOCC5)CC6
SMILES_CANONICAL	CACTVS	3.352	Clc1ccc(CN2CCN(CC2)c3c(Br)cnc4[nH]c(nc34)c5ccc(CN6CCOCC6)cc5)cc1
SMILES	CACTVS	3.352	Clc1ccc(CN2CCN(CC2)c3c(Br)cnc4[nH]c(nc34)c5ccc(CN6CCOCC6)cc5)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	c1cc(ccc1CN2CCOCC2)c3[nH]c4c(n3)c(c(cn4)Br)N5CCN(CC5)Cc6ccc(cc6)Cl
SMILES	OpenEye OEToolkits	1.6.1	c1cc(ccc1CN2CCOCC2)c3[nH]c4c(n3)c(c(cn4)Br)N5CCN(CC5)Cc6ccc(cc6)Cl
InChI	InChI	1.03	InChI=1S/C28H30BrClN6O/c29-24-17-31-28-25(26(24)36-11-9-34(10-12-36)18-21-3-7-23(30)8-4-21)32-27(33-28)22-5-1-20(2-6-22)19-35-13-15-37-16-14-35/h1-8,17H,9-16,18-19H2,(H,31,32,33)
InChIKey	InChI	1.03	IZRXRZKKTJHSGV-UHFFFAOYSA-N

224931

PDB entries from 2024-09-11

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