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Summary Geometry Related PDB entries

G7A

Summary

Name:	(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Formula:	C16 H16 F3 N3 O2
Formal charge:	0
Formula weight:	339.312 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
OpenEye OEToolkits	1.9.2	(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cnn3c1NC(c2ccc(CC)cc2)CC3C(F)(F)F
InChI	InChI	1.03	InChI=1S/C16H16F3N3O2/c1-2-9-3-5-10(6-4-9)12-7-13(16(17,18)19)22-14(21-12)11(8-20-22)15(23)24/h3-6,8,12-13,21H,2,7H2,1H3,(H,23,24)/t12-,13+/m1/s1
InChIKey	InChI	1.03	PZUHMVXZBLEHFM-OLZOCXBDSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(O)=O)c3N2)C(F)(F)F
SMILES	CACTVS	3.385	CCc1ccc(cc1)[CH]2C[CH](n3ncc(C(O)=O)c3N2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)O)N2)C(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)O)N2)C(F)(F)F

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PDB entries from 2024-07-17

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