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Summary Geometry Related PDB entries

JFH

Summary

Name:	3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
Formula:	C23 H25 N5
Formal charge:	0
Formula weight:	371.478 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H25N5/c24-23-14-21(25-26-23)20-8-7-19-9-12-28(22(19)13-20)16-18-5-3-17(4-6-18)15-27-10-1-2-11-27/h3-9,12-14H,1-2,10-11,15-16H2,(H3,24,25,26)
InChIKey	InChI	1.03	QHKSDDZUHNXXME-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2
SMILES	CACTVS	3.385	Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)CN5CCCC5
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)CN5CCCC5

219140

PDB entries from 2024-05-01

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