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Summary Geometry Related PDB entries

1HV

Summary

Name:	4-(3-{4-[(3-aminopropyl)carbamoyl]phenyl}-1H-indazol-1-yl)-N-methylbenzamide
Formula:	C25 H25 N5 O2
Formal charge:	0
Formula weight:	427.498 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(3-{4-[(3-aminopropyl)carbamoyl]phenyl}-1H-indazol-1-yl)-N-methylbenzamide
OpenEye OEToolkits	1.7.6	N-(3-azanylpropyl)-4-[1-[4-(methylcarbamoyl)phenyl]indazol-3-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCCCN)c4ccc(c2nn(c1ccccc12)c3ccc(C(=O)NC)cc3)cc4
InChI	InChI	1.03	InChI=1S/C25H25N5O2/c1-27-24(31)18-11-13-20(14-12-18)30-22-6-3-2-5-21(22)23(29-30)17-7-9-19(10-8-17)25(32)28-16-4-15-26/h2-3,5-14H,4,15-16,26H2,1H3,(H,27,31)(H,28,32)
InChIKey	InChI	1.03	CGHZINICBUGRGZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CNC(=O)c1ccc(cc1)n2nc(c3ccc(cc3)C(=O)NCCCN)c4ccccc24
SMILES	CACTVS	3.370	CNC(=O)c1ccc(cc1)n2nc(c3ccc(cc3)C(=O)NCCCN)c4ccccc24
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CNC(=O)c1ccc(cc1)n2c3ccccc3c(n2)c4ccc(cc4)C(=O)NCCCN
SMILES	OpenEye OEToolkits	1.7.6	CNC(=O)c1ccc(cc1)n2c3ccccc3c(n2)c4ccc(cc4)C(=O)NCCCN

218500

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