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Summary Geometry Related PDB entries

Q74

Summary

Name:	2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid
Formula:	C17 H10 F3 N3 O2 S
Formal charge:	0
Formula weight:	377.34 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}acetic acid
OpenEye OEToolkits	1.5.0	2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)Cn2c1ncccc1c(c2)Cc3nc4c(F)c(F)cc(F)c4s3
SMILES_CANONICAL	CACTVS	3.341	OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4cccnc14
SMILES	CACTVS	3.341	OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4cccnc14
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc2c(cn(c2nc1)CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cn(c2nc1)CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F
InChI	InChI	1.03	InChI=1S/C17H10F3N3O2S/c18-10-5-11(19)16-15(14(10)20)22-12(26-16)4-8-6-23(7-13(24)25)17-9(8)2-1-3-21-17/h1-3,5-6H,4,7H2,(H,24,25)
InChIKey	InChI	1.03	IEVFQDJUDLCOQY-UHFFFAOYSA-N

247947

PDB entries from 2026-01-21

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