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Summary Geometry Related PDB entries

SB5

Summary

Name:	4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4-PYRIMIDINYL)IMIDAZOLE
Formula:	C17 H16 F N5
Formal charge:	0
Formula weight:	309.341 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine
OpenEye OEToolkits	1.5.0	4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc4ccc(c1ncn(c1c2nc(ncc2)N)CC3CC3)cc4
SMILES_CANONICAL	CACTVS	3.341	Nc1nccc(n1)c2n(CC3CC3)cnc2c4ccc(F)cc4
SMILES	CACTVS	3.341	Nc1nccc(n1)c2n(CC3CC3)cnc2c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2c(n(cn2)CC3CC3)c4ccnc(n4)N)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2c(n(cn2)CC3CC3)c4ccnc(n4)N)F
InChI	InChI	1.03	InChI=1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)
InChIKey	InChI	1.03	DFEYXQGDDCDXJK-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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