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Summary Geometry Related PDB entries

Y5C

Summary

Name:	4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoic acid
Formula:	C17 H17 F N4 O3
Formal charge:	0
Formula weight:	344.34 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoic acid
OpenEye OEToolkits	2.0.7	4-[4-(2-azanyl-4-oxidanylidene-3~{H}-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluoranyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O)c21
InChI	InChI	1.06	InChI=1S/C17H17FN4O3/c18-12-9-10(4-5-11(12)16(24)25)3-1-2-7-22-8-6-13-14(22)15(23)21-17(19)20-13/h4-6,8-9H,1-3,7H2,(H,24,25)(H3,19,20,21,23)
InChIKey	InChI	1.06	MKEZEFIAXUENAX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=Nc2ccn(CCCCc3ccc(C(O)=O)c(F)c3)c2C(=O)N1
SMILES	CACTVS	3.385	NC1=Nc2ccn(CCCCc3ccc(C(O)=O)c(F)c3)c2C(=O)N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)O

223532

PDB entries from 2024-08-07

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