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Summary Geometry Related PDB entries

7T7

Summary

Name:	N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide
Formula:	C21 H23 N3 O3
Formal charge:	0
Formula weight:	365.426 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide
OpenEye OEToolkits	2.0.6	~{N}-[4-[[(3~{S})-oxolan-3-yl]methylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(c1ccc(cc1)NC(N2Cc3ccccc3C2)=O)=O)CC4CCOC4
InChI	InChI	1.03	InChI=1S/C21H23N3O3/c25-20(22-11-15-9-10-27-14-15)16-5-7-19(8-6-16)23-21(26)24-12-17-3-1-2-4-18(17)13-24/h1-8,15H,9-14H2,(H,22,25)(H,23,26)/t15-/m0/s1
InChIKey	InChI	1.03	BLZJCPAXCWJANZ-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Nc1ccc(cc1)C(=O)NC[C@@H]2CCOC2)N3Cc4ccccc4C3
SMILES	CACTVS	3.385	O=C(Nc1ccc(cc1)C(=O)NC[CH]2CCOC2)N3Cc4ccccc4C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)CN(C2)C(=O)Nc3ccc(cc3)C(=O)NC[C@@H]4CCOC4
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)CN(C2)C(=O)Nc3ccc(cc3)C(=O)NCC4CCOC4

223166

PDB entries from 2024-07-31

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