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Summary Geometry Related PDB entries

2VV

Summary

Name:	N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
Formula:	C25 H26 N8 O
Formal charge:	0
Formula weight:	454.527 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
OpenEye OEToolkits	1.7.6	N-[1-[(1S)-3-(dimethylamino)-1-phenyl-propyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cn(nc1)C(c2ccccc2)CCN(C)C)c5nnc4cc(c3cnnc3)ccc45
InChI	InChI	1.03	InChI=1S/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/m0/s1
InChIKey	InChI	1.03	NCXHAHGMYXETMO-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CC[C@H](n1cc(NC(=O)c2n[nH]c3cc(ccc23)c4c[nH]nc4)cn1)c5ccccc5
SMILES	CACTVS	3.385	CN(C)CC[CH](n1cc(NC(=O)c2n[nH]c3cc(ccc23)c4c[nH]nc4)cn1)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN(C)CC[C@@H](c1ccccc1)n2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5
SMILES	OpenEye OEToolkits	1.7.6	CN(C)CCC(c1ccccc1)n2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5

232418

PDB entries from 2025-03-05

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