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Summary Geometry Related PDB entries

DNV

Summary

Name:	2-{(S)-(2-chlorophenyl)[2-(1-methyl-1H-imidazol-2-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:	C21 H19 Cl N4 O3
Formal charge:	0
Formula weight:	410.854 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{(S)-(2-chlorophenyl)[2-(1-methyl-1H-imidazol-2-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
OpenEye OEToolkits	2.0.6	2-[(~{S})-(2-chlorophenyl)-[2-(1-methylimidazol-2-yl)ethoxy]methyl]-1~{H}-pyrrolo[3,2-b]pyridine-7-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(OC(c1c(cccc1)Cl)c2cc3c(n2)c(C(=O)O)ccn3)Cc4nccn4C
InChI	InChI	1.03	InChI=1S/C21H19ClN4O3/c1-26-10-9-24-18(26)7-11-29-20(13-4-2-3-5-15(13)22)17-12-16-19(25-17)14(21(27)28)6-8-23-16/h2-6,8-10,12,20,25H,7,11H2,1H3,(H,27,28)/t20-/m0/s1
InChIKey	InChI	1.03	ULBCSYUKODTPKF-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ccnc1CCO[C@H](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl
SMILES	CACTVS	3.385	Cn1ccnc1CCO[CH](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1ccnc1CCO[C@@H](c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	Cn1ccnc1CCOC(c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O

223532

건을2024-08-07부터공개중

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