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Summary Geometry Related PDB entries

2QK

Summary

Name:	N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide
Formula:	C29 H31 Cl N4 O2
Formal charge:	0
Formula weight:	503.035 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide
OpenEye OEToolkits	1.7.6	N-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccccc1C(NC(=O)c2cc3c(cc2)nnc3c5ccc(OC4CCN(C)CC4)cc5)CC
InChI	InChI	1.03	InChI=1S/C29H31ClN4O2/c1-3-26(23-6-4-5-7-25(23)30)31-29(35)20-10-13-27-24(18-20)28(33-32-27)19-8-11-21(12-9-19)36-22-14-16-34(2)17-15-22/h4-13,18,22,26H,3,14-17H2,1-2H3,(H,31,35)(H,32,33)/t26-/m1/s1
InChIKey	InChI	1.03	XEADJJXUBNVGAN-AREMUKBSSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@H](NC(=O)c1ccc2[nH]nc(c3ccc(OC4CCN(C)CC4)cc3)c2c1)c5ccccc5Cl
SMILES	CACTVS	3.385	CC[CH](NC(=O)c1ccc2[nH]nc(c3ccc(OC4CCN(C)CC4)cc3)c2c1)c5ccccc5Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC[C@H](c1ccccc1Cl)NC(=O)c2ccc3c(c2)c(n[nH]3)c4ccc(cc4)OC5CCN(CC5)C
SMILES	OpenEye OEToolkits	1.7.6	CCC(c1ccccc1Cl)NC(=O)c2ccc3c(c2)c(n[nH]3)c4ccc(cc4)OC5CCN(CC5)C

227344

數據於2024-11-13公開中

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