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Summary Geometry Related PDB entries

2TH

Summary

Name:	2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
Formula:	C16 H13 Cl N2 O2 S
Formal charge:	0
Formula weight:	332.805 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
OpenEye OEToolkits	1.5.0	2-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[3,2-d]pyrrole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2sc1nc(cc1c2)C(=O)NC4Cc3ccccc3C4O
SMILES_CANONICAL	CACTVS	3.341	O[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3
SMILES	CACTVS	3.341	O[CH]1[CH](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C[C@H]([C@@H]2O)NC(=O)c3cc4cc(sc4[nH]3)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)CC(C2O)NC(=O)c3cc4cc(sc4[nH]3)Cl
InChI	InChI	1.03	InChI=1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1
InChIKey	InChI	1.03	LRHOLHTVXXSIMG-BXUZGUMPSA-N

222415

PDB entries from 2024-07-10

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