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Summary Geometry Related PDB entries

BVV

Summary

Name:	amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium
Formula:	C21 H21 N7 O
Formal charge:	2
Formula weight:	387.438 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium
OpenEye OEToolkits	2.0.6	[[4-[[2-[4-[azaniumylidene(azanyl)methyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-5-yl]oxymethyl]phenyl]-azanyl-methylidene]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1/C(N)=[NH2+])COc2nc3c(cc2)nc(n3)c4ccc(cc4)\C(=[NH2+])N
InChI	InChI	1.03	InChI=1S/C21H19N7O/c22-18(23)13-3-1-12(2-4-13)11-29-17-10-9-16-21(27-17)28-20(26-16)15-7-5-14(6-8-15)19(24)25/h1-10H,11H2,(H3,22,23)(H3,24,25)(H,26,27,28)/p+2
InChIKey	InChI	1.03	UDAHUTJVVAQSQI-UHFFFAOYSA-P
SMILES_CANONICAL	CACTVS	3.385	NC(=[NH2+])c1ccc(COc2ccc3nc([nH]c3n2)c4ccc(cc4)C(N)=[NH2+])cc1
SMILES	CACTVS	3.385	NC(=[NH2+])c1ccc(COc2ccc3nc([nH]c3n2)c4ccc(cc4)C(N)=[NH2+])cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1COc2ccc3c(n2)[nH]c(n3)c4ccc(cc4)C(=[NH2+])N)C(=[NH2+])N
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1COc2ccc3c(n2)[nH]c(n3)c4ccc(cc4)C(=[NH2+])N)C(=[NH2+])N

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건을2024-07-10부터공개중

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