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Summary Geometry Related PDB entries

NL3

Summary

Name:	3-{[6-(7-chloro-1-benzothiophen-2-yl)-1H-indol-1-yl]methyl}-1H-pyrazole-5-carboxylic acid
Formula:	C21 H14 Cl N3 O2 S
Formal charge:	0
Formula weight:	407.873 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{[6-(7-chloro-1-benzothiophen-2-yl)-1H-indol-1-yl]methyl}-1H-pyrazole-5-carboxylic acid
OpenEye OEToolkits	2.0.7	3-[[6-(7-chloranyl-1-benzothiophen-2-yl)indol-1-yl]methyl]-1~{H}-pyrazole-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc(n[NH]1)Cn1ccc2ccc(cc21)c1cc2cccc(Cl)c2s1
InChI	InChI	1.03	InChI=1S/C21H14ClN3O2S/c22-16-3-1-2-14-9-19(28-20(14)16)13-5-4-12-6-7-25(18(12)8-13)11-15-10-17(21(26)27)24-23-15/h1-10H,11H2,(H,23,24)(H,26,27)
InChIKey	InChI	1.03	YGJVVGJDTMKYJP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1[nH]nc(Cn2ccc3ccc(cc23)c4sc5c(Cl)cccc5c4)c1
SMILES	CACTVS	3.385	OC(=O)c1[nH]nc(Cn2ccc3ccc(cc23)c4sc5c(Cl)cccc5c4)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2cc(sc2c(c1)Cl)c3ccc4ccn(c4c3)Cc5cc([nH]n5)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2cc(sc2c(c1)Cl)c3ccc4ccn(c4c3)Cc5cc([nH]n5)C(=O)O

222415

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