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Summary Geometry Related PDB entries

8KQ

Summary

Name:	2-{[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino}-5-(trifluoromethyl)benzoic acid
Formula:	C20 H17 F3 N2 O2
Formal charge:	0
Formula weight:	374.356 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino}-5-(trifluoromethyl)benzoic acid
OpenEye OEToolkits	2.0.7	2-[[(3~{R})-2,3,4,9-tetrahydro-1~{H}-carbazol-3-yl]amino]-5-(trifluoromethyl)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccc(NC2Cc3c4ccccc4[NH]c3CC2)c(c1)C(=O)O
InChI	InChI	1.03	InChI=1S/C20H17F3N2O2/c21-20(22,23)11-5-7-18(15(9-11)19(26)27)24-12-6-8-17-14(10-12)13-3-1-2-4-16(13)25-17/h1-5,7,9,12,24-25H,6,8,10H2,(H,26,27)/t12-/m1/s1
InChIKey	InChI	1.03	XHQVLQUSWZJCCC-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc(ccc1N[C@@H]2CCc3[nH]c4ccccc4c3C2)C(F)(F)F
SMILES	CACTVS	3.385	OC(=O)c1cc(ccc1N[CH]2CCc3[nH]c4ccccc4c3C2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c3c([nH]2)CC[C@H](C3)Nc4ccc(cc4C(=O)O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c3c([nH]2)CCC(C3)Nc4ccc(cc4C(=O)O)C(F)(F)F

221051

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