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Summary Geometry Related PDB entries

A46

Summary

Name:	5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide
Formula:	C17 H15 Cl N2 O3
Formal charge:	0
Formula weight:	330.766 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide
OpenEye OEToolkits	1.5.0	5-chloro-N-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-1H-indole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cc2c(cc1)nc(c2)C(=O)Nc3ccc(cc3)C(O)CO
SMILES_CANONICAL	CACTVS	3.341	OC[C@H](O)c1ccc(NC(=O)c2[nH]c3ccc(Cl)cc3c2)cc1
SMILES	CACTVS	3.341	OC[CH](O)c1ccc(NC(=O)c2[nH]c3ccc(Cl)cc3c2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1[C@H](CO)O)NC(=O)c2cc3cc(ccc3[nH]2)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(CO)O)NC(=O)c2cc3cc(ccc3[nH]2)Cl
InChI	InChI	1.03	InChI=1S/C17H15ClN2O3/c18-12-3-6-14-11(7-12)8-15(20-14)17(23)19-13-4-1-10(2-5-13)16(22)9-21/h1-8,16,20-22H,9H2,(H,19,23)/t16-/m0/s1
InChIKey	InChI	1.03	SHCHFGSUYJUEBR-INIZCTEOSA-N

223532

PDB entries from 2024-08-07

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