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Summary Geometry Related PDB entries

I3R

Summary

Name:	2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
Formula:	C19 H15 Cl N4 O
Formal charge:	0
Formula weight:	350.802 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
OpenEye OEToolkits	2.0.7	2-chloranyl-1-[(3~{R})-5-phenyl-3-quinoxalin-5-yl-3,4-dihydropyrazol-2-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CCl)N1N=C(CC1c1cccc2nccnc21)c1ccccc1
InChI	InChI	1.06	InChI=1S/C19H15ClN4O/c20-12-18(25)24-17(11-16(23-24)13-5-2-1-3-6-13)14-7-4-8-15-19(14)22-10-9-21-15/h1-10,17H,11-12H2/t17-/m1/s1
InChIKey	InChI	1.06	DGVUQOIRXYABFV-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)N1N=C(C[C@@H]1c2cccc3nccnc23)c4ccccc4
SMILES	CACTVS	3.385	ClCC(=O)N1N=C(C[CH]1c2cccc3nccnc23)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2=NN([C@H](C2)c3cccc4c3nccn4)C(=O)CCl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2=NN(C(C2)c3cccc4c3nccn4)C(=O)CCl

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