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Summary Geometry Related PDB entries

ROO

Summary

Name:	2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-carboxylic acid
Formula:	C17 H14 N4 O3
Formal charge:	0
Formula weight:	322.318 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-carboxylic acid
OpenEye OEToolkits	2.0.7	2-methyl-5-[(9~{H}-pyrimido[4,5-b]indol-4-ylamino)methyl]furan-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(=O)c1cc(CNc2ncnc3[NH]c4ccccc4c32)oc1C
InChI	InChI	1.06	InChI=1S/C17H14N4O3/c1-9-12(17(22)23)6-10(24-9)7-18-15-14-11-4-2-3-5-13(11)21-16(14)20-8-19-15/h2-6,8H,7H2,1H3,(H,22,23)(H2,18,19,20,21)
InChIKey	InChI	1.06	XCWBRJUZKURZCA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1oc(CNc2ncnc3[nH]c4ccccc4c23)cc1C(O)=O
SMILES	CACTVS	3.385	Cc1oc(CNc2ncnc3[nH]c4ccccc4c23)cc1C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cc(o1)CNc2c3c4ccccc4[nH]c3ncn2)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(o1)CNc2c3c4ccccc4[nH]c3ncn2)C(=O)O

227344

數據於2024-11-13公開中

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