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Summary Geometry Related PDB entries

O26

Summary

Name:	2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:	C20 H29 N5 O2 S
Formal charge:	0
Formula weight:	403.542 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OpenEye OEToolkits	1.7.0	2-[2-[3-tert-butyl-4-(methylaminomethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1c3c(sc1NC(=O)Cn2nc(c(c2)CNC)C(C)(C)C)CCCC3)N
SMILES_CANONICAL	CACTVS	3.370	CNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(C)(C)C
SMILES	CACTVS	3.370	CNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)(C)c1c(cn(n1)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)CNC
SMILES	OpenEye OEToolkits	1.7.0	CC(C)(C)c1c(cn(n1)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)CNC
InChI	InChI	1.03	InChI=1S/C20H29N5O2S/c1-20(2,3)17-12(9-22-4)10-25(24-17)11-15(26)23-19-16(18(21)27)13-7-5-6-8-14(13)28-19/h10,22H,5-9,11H2,1-4H3,(H2,21,27)(H,23,26)
InChIKey	InChI	1.03	ORJNBGRVTFLPLF-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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