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Summary Geometry Related PDB entries

RO2

Summary

Name:	3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRIDIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL
Synonyms:	META-OH(N) HOECHST
Formula:	C24 H23 N7 O
Formal charge:	0
Formula weight:	425.486 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-{6-[5-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-benzimidazol-2-yl}phenol
OpenEye OEToolkits	1.5.0	3-[6-[5-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-benzimidazol-2-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c(N1CCN(C)CC1)ccc3nc(nc23)c6ccc5nc(c4cccc(O)c4)nc5c6
SMILES_CANONICAL	CACTVS	3.341	CN1CCN(CC1)c2ccc3[nH]c(nc3n2)c4ccc5nc([nH]c5c4)c6cccc(O)c6
SMILES	CACTVS	3.341	CN1CCN(CC1)c2ccc3[nH]c(nc3n2)c4ccc5nc([nH]c5c4)c6cccc(O)c6
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)c2ccc3c(n2)nc([nH]3)c4ccc5c(c4)[nH]c(n5)c6cccc(c6)O
SMILES	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)c2ccc3c(n2)nc([nH]3)c4ccc5c(c4)[nH]c(n5)c6cccc(c6)O
InChI	InChI	1.03	InChI=1S/C24H23N7O/c1-30-9-11-31(12-10-30)21-8-7-19-24(28-21)29-23(26-19)16-5-6-18-20(14-16)27-22(25-18)15-3-2-4-17(32)13-15/h2-8,13-14,32H,9-12H2,1H3,(H,25,27)(H,26,28,29)
InChIKey	InChI	1.03	VDFACTPXXYZXTP-UHFFFAOYSA-N

225946

PDB entries from 2024-10-09

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